Hugging Face's logo

Datasets:
THU-ATOM
/
PDBbind

Dataset card Files
xet
 Community
linbc20 commited on
Commit
76b1e99
·
verified ·
1 Parent(s): 34b5fb4

Add batch 30

Browse files
This view is limited to 50 files because it contains too many changes.   See raw diff
Files changed (50) hide show
  1. 1b5g/1b5g_ligand.mol2 +178 -0
  2. 1b5g/1b5g_ligand.sdf +166 -0
  3. 1b5g/1b5g_protein_esmfold_aligned_tr_fix.pdb +0 -0
  4. 1b5g/1b5g_protein_processed_fix.pdb +0 -0
  5. 1csi/1csi_ligand.mol2 +186 -0
  6. 1csi/1csi_ligand.sdf +186 -0
  7. 1csi/1csi_protein_esmfold_aligned_tr_fix.pdb +0 -0
  8. 1csi/1csi_protein_processed_fix.pdb +0 -0
  9. 1g5s/1g5s_ligand.mol2 +144 -0
  10. 1g5s/1g5s_ligand.sdf +134 -0
  11. 1g5s/1g5s_protein_esmfold_aligned_tr_fix.pdb +0 -0
  12. 1g5s/1g5s_protein_processed_fix.pdb +0 -0
  13. 1h3h/1h3h_ligand.mol2 +345 -0
  14. 1h3h/1h3h_ligand.sdf +337 -0
  15. 1h3h/1h3h_protein_esmfold_aligned_tr_fix.pdb +494 -0
  16. 1h3h/1h3h_protein_processed_fix.pdb +961 -0
  17. 1iew/1iew_ligand.mol2 +60 -0
  18. 1iew/1iew_ligand.sdf +50 -0
  19. 1iew/1iew_protein_esmfold_aligned_tr_fix.pdb +0 -0
  20. 1iew/1iew_protein_processed_fix.pdb +0 -0
  21. 1lhw/1lhw_ligand.mol2 +115 -0
  22. 1lhw/1lhw_ligand.sdf +105 -0
  23. 1lhw/1lhw_protein_esmfold_aligned_tr_fix.pdb +0 -0
  24. 1lhw/1lhw_protein_processed_fix.pdb +0 -0
  25. 1lyb/1lyb_ligand.mol2 +235 -0
  26. 1lyb/1lyb_ligand.sdf +227 -0
  27. 1lyb/1lyb_protein_esmfold_aligned_tr_fix.pdb +0 -0
  28. 1lyb/1lyb_protein_processed_fix.pdb +0 -0
  29. 1nja/1nja_ligand.mol2 +81 -0
  30. 1nja/1nja_ligand.sdf +75 -0
  31. 1nja/1nja_protein_esmfold_aligned_tr_fix.pdb +0 -0
  32. 1nja/1nja_protein_processed_fix.pdb +0 -0
  33. 1oit/1oit_ligand.mol2 +101 -0
  34. 1oit/1oit_ligand.sdf +89 -0
  35. 1oit/1oit_protein_esmfold_aligned_tr_fix.pdb +0 -0
  36. 1oit/1oit_protein_processed_fix.pdb +0 -0
  37. 1tou/1tou_ligand.mol2 +87 -0
  38. 1tou/1tou_ligand.sdf +77 -0
  39. 1tou/1tou_protein_esmfold_aligned_tr_fix.pdb +1023 -0
  40. 1tou/1tou_protein_processed_fix.pdb +0 -0
  41. 1uxa/1uxa_ligand.mol2 +137 -0
  42. 1uxa/1uxa_ligand.sdf +129 -0
  43. 1uxa/1uxa_protein_esmfold_aligned_tr_fix.pdb +0 -0
  44. 1uxa/1uxa_protein_processed_fix.pdb +0 -0
  45. 1ydr/1ydr_protein_esmfold_aligned_tr_fix.pdb +0 -0
  46. 1ydr/1ydr_protein_processed_fix.pdb +0 -0
  47. 2c4g/2c4g_ligand.mol2 +86 -0
  48. 2c4g/2c4g_ligand.sdf +74 -0
  49. 2c4g/2c4g_protein_esmfold_aligned_tr_fix.pdb +0 -0
  50. 2c4g/2c4g_protein_processed_fix.pdb +0 -0
1b5g/1b5g_ligand.mol2 ADDED
@@ -0,0 +1,178 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:46 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1b5g_ligand
7
+ 79 83 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 16.4090 -12.7630 20.1670 C.2 1 0ZE 0.2026
14
+ 2 O1 15.9940 -13.7530 19.5710 O.2 1 0ZE -0.3945
15
+ 3 C2 17.7970 -12.7800 20.8170 C.3 1 0ZE 0.1342
16
+ 4 C3 18.9650 -12.7520 19.8060 C.3 1 0ZE -0.0099
17
+ 5 C4 19.4410 -14.2310 19.7100 C.3 1 0ZE -0.0251
18
+ 6 C5 19.3420 -14.6980 21.1760 C.3 1 0ZE 0.0483
19
+ 7 C6 19.3860 -16.2100 21.4240 C.3 1 0ZE -0.0246
20
+ 8 C7 18.7590 -16.6540 22.7340 C.3 1 0ZE 0.0047
21
+ 9 C8 17.4970 -15.8880 23.1740 C.3 1 0ZE 0.0776
22
+ 10 C9 17.2390 -14.5030 22.5070 C.2 1 0ZE 0.2544
23
+ 11 O2 16.1710 -13.9540 22.7370 O.2 1 0ZE -0.3378
24
+ 12 N1 18.0630 -14.0350 21.5470 N.am 1 0ZE -0.2430
25
+ 13 N2 17.4410 -15.7980 24.6440 N.4 1 0ZE 0.2242
26
+ 14 C10 16.2530 -16.6920 22.7090 C.3 1 0ZE 0.0345
27
+ 15 C11 16.4480 -18.1420 23.1610 C.ar 1 0ZE -0.0383
28
+ 16 C12 17.3280 -18.9820 22.4920 C.ar 1 0ZE -0.0603
29
+ 17 C13 17.5160 -20.3040 22.9380 C.ar 1 0ZE -0.0686
30
+ 18 C14 16.8030 -20.7720 24.0410 C.ar 1 0ZE -0.0687
31
+ 19 C15 15.8810 -19.9380 24.6970 C.ar 1 0ZE -0.0686
32
+ 20 C16 15.6990 -18.6270 24.2420 C.ar 1 0ZE -0.0603
33
+ 21 N 15.6720 -11.6230 20.2770 N.am 1 0ZE -0.2764
34
+ 22 CA 14.3470 -11.5840 19.6000 C.3 1 0ZE 0.0862
35
+ 23 C 14.5720 -10.7420 18.3200 C.3 1 0ZE 0.1518
36
+ 24 O 13.5590 -10.2060 17.7980 O.3 1 0ZE -0.3669
37
+ 25 CB 13.3210 -10.7920 20.4900 C.3 1 0ZE -0.0214
38
+ 26 CG 13.0360 -11.7540 21.6670 C.3 1 0ZE -0.0174
39
+ 27 CD 12.0530 -11.2570 22.6120 C.3 1 0ZE 0.0626
40
+ 28 NE 11.6180 -12.3610 23.4780 N.pl3 1 0ZE -0.2723
41
+ 29 CZ 10.6290 -12.1130 24.3290 C.cat 1 0ZE 0.2882
42
+ 30 NH1 10.4870 -10.8120 24.6690 N.pl3 1 0ZE -0.2849
43
+ 31 NH2 9.8180 -13.0660 24.7960 N.pl3 1 0ZE -0.2849
44
+ 32 C1 15.6140 -11.2400 17.2720 C.2 1 0ZE 0.1288
45
+ 33 N1 16.8080 -10.9240 17.1060 N.2 1 0ZE -0.3058
46
+ 34 C2 17.4220 -11.6190 16.0750 C.ar 1 0ZE 0.0222
47
+ 35 C3 18.7580 -11.4790 15.6340 C.ar 1 0ZE -0.0588
48
+ 36 C4 19.2140 -12.2400 14.5300 C.ar 1 0ZE -0.0730
49
+ 37 C5 18.3480 -13.1380 13.8870 C.ar 1 0ZE -0.0722
50
+ 38 C6 17.0050 -13.2580 14.3220 C.ar 1 0ZE -0.0503
51
+ 39 C7 16.5980 -12.4800 15.4120 C.ar 1 0ZE 0.0528
52
+ 40 S1 15.0320 -12.4580 16.0840 S.3 1 0ZE 0.0108
53
+ 41 H1 17.8649 -11.9183 21.4973 H 1 0ZE 0.0804
54
+ 42 H2 19.7775 -12.1060 20.1699 H 1 0ZE 0.0313
55
+ 43 H3 18.6207 -12.3911 18.8256 H 1 0ZE 0.0313
56
+ 44 H4 20.4749 -14.2945 19.3397 H 1 0ZE 0.0290
57
+ 45 H5 18.7809 -14.8213 19.0575 H 1 0ZE 0.0290
58
+ 46 H6 20.1695 -14.2634 21.7559 H 1 0ZE 0.0562
59
+ 47 H7 20.4392 -16.5275 21.4227 H 1 0ZE 0.0288
60
+ 48 H8 18.8518 -16.7083 20.6017 H 1 0ZE 0.0288
61
+ 49 H9 19.5150 -16.5389 23.5247 H 1 0ZE 0.0313
62
+ 50 H10 18.4903 -17.7161 22.6353 H 1 0ZE 0.0313
63
+ 51 H11 16.6116 -15.2952 24.9185 H 1 0ZE 0.1999
64
+ 52 H12 18.2563 -15.3112 24.9822 H 1 0ZE 0.1999
65
+ 53 H13 17.4167 -16.7260 25.0368 H 1 0ZE 0.1999
66
+ 54 H14 16.1655 -16.6486 21.6134 H 1 0ZE 0.0472
67
+ 55 H15 15.3436 -16.2750 23.1663 H 1 0ZE 0.0472
68
+ 56 H16 17.8704 -18.6199 21.6261 H 1 0ZE 0.0557
69
+ 57 H17 18.2134 -20.9565 22.4251 H 1 0ZE 0.0599
70
+ 58 H18 16.9605 -21.7845 24.3946 H 1 0ZE 0.0559
71
+ 59 H19 15.3169 -20.3063 25.5463 H 1 0ZE 0.0599
72
+ 60 H20 14.9749 -17.9832 24.7282 H 1 0ZE 0.0557
73
+ 61 H21 16.0100 -10.8377 20.7957 H 1 0ZE 0.1858
74
+ 62 H22 13.9793 -12.5954 19.3722 H 1 0ZE 0.0617
75
+ 63 H23 15.0911 -9.8688 18.7419 H 1 0ZE 0.0901
76
+ 64 H24 13.1570 -9.6149 18.4237 H 1 0ZE 0.2148
77
+ 65 H25 12.4001 -10.5757 19.9286 H 1 0ZE 0.0292
78
+ 66 H26 13.7602 -9.8503 20.8509 H 1 0ZE 0.0292
79
+ 67 H27 13.9782 -11.9277 22.2075 H 1 0ZE 0.0300
80
+ 68 H28 12.6690 -12.7055 21.2548 H 1 0ZE 0.0300
81
+ 69 H29 11.1874 -10.8544 22.0656 H 1 0ZE 0.0689
82
+ 70 H30 12.5013 -10.4619 23.2259 H 1 0ZE 0.0689
83
+ 71 H31 12.0617 -13.2891 23.4273 H 1 0ZE 0.2642
84
+ 72 H32 9.7446 -10.5291 25.3245 H 1 0ZE 0.2615
85
+ 73 H33 11.1213 -10.1039 24.2725 H 1 0ZE 0.2615
86
+ 74 H34 9.9590 -14.0463 24.5132 H 1 0ZE 0.2615
87
+ 75 H35 9.0516 -12.8206 25.4389 H 1 0ZE 0.2615
88
+ 76 H36 19.4294 -10.7932 16.1379 H 1 0ZE 0.0558
89
+ 77 H37 20.2342 -12.1286 14.1809 H 1 0ZE 0.0552
90
+ 78 H38 18.7061 -13.7388 13.0589 H 1 0ZE 0.0552
91
+ 79 H39 16.3146 -13.9309 13.8264 H 1 0ZE 0.0565
92
+ @<TRIPOS>BOND
93
+ 1 1 2 2
94
+ 2 1 3 1
95
+ 3 1 21 am
96
+ 4 3 4 1
97
+ 5 3 12 1
98
+ 6 4 5 1
99
+ 7 5 6 1
100
+ 8 6 7 1
101
+ 9 6 12 1
102
+ 10 7 8 1
103
+ 11 8 9 1
104
+ 12 9 10 1
105
+ 13 9 13 1
106
+ 14 9 14 1
107
+ 15 10 11 2
108
+ 16 10 12 am
109
+ 17 14 15 1
110
+ 18 15 16 ar
111
+ 19 15 20 ar
112
+ 20 16 17 ar
113
+ 21 17 18 ar
114
+ 22 18 19 ar
115
+ 23 19 20 ar
116
+ 24 21 22 1
117
+ 25 22 23 1
118
+ 26 22 25 1
119
+ 27 23 24 1
120
+ 28 23 32 1
121
+ 29 25 26 1
122
+ 30 26 27 1
123
+ 31 27 28 1
124
+ 32 28 29 ar
125
+ 33 29 30 ar
126
+ 34 29 31 ar
127
+ 35 32 33 2
128
+ 36 32 40 1
129
+ 37 33 34 1
130
+ 38 34 35 ar
131
+ 39 34 39 ar
132
+ 40 35 36 ar
133
+ 41 36 37 ar
134
+ 42 37 38 ar
135
+ 43 38 39 ar
136
+ 44 39 40 1
137
+ 45 3 41 1
138
+ 46 4 42 1
139
+ 47 4 43 1
140
+ 48 5 44 1
141
+ 49 5 45 1
142
+ 50 6 46 1
143
+ 51 7 47 1
144
+ 52 7 48 1
145
+ 53 8 49 1
146
+ 54 8 50 1
147
+ 55 13 51 1
148
+ 56 13 52 1
149
+ 57 13 53 1
150
+ 58 14 54 1
151
+ 59 14 55 1
152
+ 60 16 56 1
153
+ 61 17 57 1
154
+ 62 18 58 1
155
+ 63 19 59 1
156
+ 64 20 60 1
157
+ 65 21 61 1
158
+ 66 22 62 1
159
+ 67 23 63 1
160
+ 68 24 64 1
161
+ 69 25 65 1
162
+ 70 25 66 1
163
+ 71 26 67 1
164
+ 72 26 68 1
165
+ 73 27 69 1
166
+ 74 27 70 1
167
+ 75 28 71 1
168
+ 76 30 72 1
169
+ 77 30 73 1
170
+ 78 31 74 1
171
+ 79 31 75 1
172
+ 80 35 76 1
173
+ 81 36 77 1
174
+ 82 37 78 1
175
+ 83 38 79 1
176
+ @<TRIPOS>SUBSTRUCTURE
177
+ 1 0ZE 1
178
+
1b5g/1b5g_ligand.sdf ADDED
@@ -0,0 +1,166 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1b5g_ligand
2
+ -I-interpret-
3
+
4
+ 78 82 0 0 0 0 0 0 0 0999 V2000
5
+ 16.4090 -12.7630 20.1670 C 0 0 0 0 0
6
+ 15.9940 -13.7530 19.5710 O 0 0 0 0 0
7
+ 17.7970 -12.7800 20.8170 C 0 0 0 0 0
8
+ 18.9650 -12.7520 19.8060 C 0 0 0 0 0
9
+ 19.4410 -14.2310 19.7100 C 0 0 0 0 0
10
+ 19.3420 -14.6980 21.1760 C 0 0 0 0 0
11
+ 19.3860 -16.2100 21.4240 C 0 0 0 0 0
12
+ 18.7590 -16.6540 22.7340 C 0 0 0 0 0
13
+ 17.4970 -15.8880 23.1740 C 0 0 0 0 0
14
+ 17.2390 -14.5030 22.5070 C 0 0 0 0 0
15
+ 16.1710 -13.9540 22.7370 O 0 0 0 0 0
16
+ 18.0630 -14.0350 21.5470 N 0 0 0 0 0
17
+ 17.4410 -15.7980 24.6440 N 0 3 0 0 0
18
+ 16.2530 -16.6920 22.7090 C 0 0 0 0 0
19
+ 16.4480 -18.1420 23.1610 C 0 0 0 0 0
20
+ 17.3280 -18.9820 22.4920 C 0 0 0 0 0
21
+ 17.5160 -20.3040 22.9380 C 0 0 0 0 0
22
+ 16.8030 -20.7720 24.0410 C 0 0 0 0 0
23
+ 15.8810 -19.9380 24.6970 C 0 0 0 0 0
24
+ 15.6990 -18.6270 24.2420 C 0 0 0 0 0
25
+ 15.6720 -11.6230 20.2770 N 0 0 0 0 0
26
+ 14.3470 -11.5840 19.6000 C 0 0 0 0 0
27
+ 14.5720 -10.7420 18.3200 C 0 0 0 0 0
28
+ 13.5590 -10.2060 17.7980 O 0 0 0 0 0
29
+ 13.3210 -10.7920 20.4900 C 0 0 0 0 0
30
+ 13.0360 -11.7540 21.6670 C 0 0 0 0 0
31
+ 12.0530 -11.2570 22.6120 C 0 0 0 0 0
32
+ 11.6180 -12.3610 23.4780 N 0 0 0 0 0
33
+ 10.6290 -12.1130 24.3290 C 0 0 0 0 0
34
+ 10.4870 -10.8120 24.6690 N 0 0 0 0 0
35
+ 9.8180 -13.0660 24.7960 N 0 0 0 0 0
36
+ 15.6140 -11.2400 17.2720 C 0 0 0 0 0
37
+ 16.8080 -10.9240 17.1060 N 0 0 0 0 0
38
+ 17.4220 -11.6190 16.0750 C 0 0 0 0 0
39
+ 18.7580 -11.4790 15.6340 C 0 0 0 0 0
40
+ 19.2140 -12.2400 14.5300 C 0 0 0 0 0
41
+ 18.3480 -13.1380 13.8870 C 0 0 0 0 0
42
+ 17.0050 -13.2580 14.3220 C 0 0 0 0 0
43
+ 16.5980 -12.4800 15.4120 C 0 0 0 0 0
44
+ 15.0320 -12.4580 16.0840 S 0 0 0 0 0
45
+ 17.7639 -11.8921 21.4484 H 0 0 0 0 0
46
+ 19.7662 -12.0873 20.1290 H 0 0 0 0 0
47
+ 18.6545 -12.3613 18.8370 H 0 0 0 0 0
48
+ 20.4420 -14.3351 19.2914 H 0 0 0 0 0
49
+ 18.8433 -14.8323 19.0250 H 0 0 0 0 0
50
+ 20.2060 -14.4300 21.7841 H 0 0 0 0 0
51
+ 20.4372 -16.4959 21.4613 H 0 0 0 0 0
52
+ 18.8161 -16.6806 20.6228 H 0 0 0 0 0
53
+ 19.5079 -16.4784 23.5063 H 0 0 0 0 0
54
+ 18.4530 -17.6903 22.5906 H 0 0 0 0 0
55
+ 16.6014 -15.2890 24.9205 H 0 0 0 0 0
56
+ 17.4165 -16.7376 25.0403 H 0 0 0 0 0
57
+ 18.2665 -15.3053 24.9850 H 0 0 0 0 0
58
+ 16.1490 -16.6409 21.6252 H 0 0 0 0 0
59
+ 15.3448 -16.2754 23.1446 H 0 0 0 0 0
60
+ 17.8734 -18.6179 21.6213 H 0 0 0 0 0
61
+ 18.2172 -20.9601 22.4223 H 0 0 0 0 0
62
+ 16.9614 -21.7901 24.3966 H 0 0 0 0 0
63
+ 15.3138 -20.3084 25.5510 H 0 0 0 0 0
64
+ 14.9709 -17.9797 24.7309 H 0 0 0 0 0
65
+ 16.0168 -10.8220 20.8061 H 0 0 0 0 0
66
+ 13.9702 -12.5888 19.4088 H 0 0 0 0 0
67
+ 15.0997 -9.9221 18.8072 H 0 0 0 0 0
68
+ 13.8248 -9.7148 17.0172 H 0 0 0 0 0
69
+ 12.4166 -10.5248 19.9435 H 0 0 0 0 0
70
+ 13.7150 -9.8322 20.8240 H 0 0 0 0 0
71
+ 13.9711 -11.8837 22.2119 H 0 0 0 0 0
72
+ 12.6383 -12.6756 21.2419 H 0 0 0 0 0
73
+ 11.1958 -10.8548 22.0721 H 0 0 0 0 0
74
+ 12.4947 -10.4668 23.2191 H 0 0 0 0 0
75
+ 12.0574 -13.2801 23.4278 H 0 0 0 0 0
76
+ 9.7400 -10.5293 25.3033 H 0 0 0 0 0
77
+ 11.1269 -10.1133 24.2911 H 0 0 0 0 0
78
+ 9.9449 -14.0338 24.5000 H 0 0 0 0 0
79
+ 19.4331 -10.7894 16.1407 H 0 0 0 0 0
80
+ 20.2398 -12.1280 14.1789 H 0 0 0 0 0
81
+ 18.7081 -13.7421 13.0543 H 0 0 0 0 0
82
+ 16.3108 -13.9347 13.8237 H 0 0 0 0 0
83
+ 1 2 2 0 0 0
84
+ 1 3 1 0 0 0
85
+ 1 21 1 0 0 0
86
+ 3 4 1 0 0 0
87
+ 3 12 1 0 0 0
88
+ 4 5 1 0 0 0
89
+ 5 6 1 0 0 0
90
+ 6 7 1 0 0 0
91
+ 6 12 1 0 0 0
92
+ 7 8 1 0 0 0
93
+ 8 9 1 0 0 0
94
+ 9 10 1 0 0 0
95
+ 9 13 1 0 0 0
96
+ 9 14 1 0 0 0
97
+ 10 11 2 0 0 0
98
+ 10 12 1 0 0 0
99
+ 14 15 1 0 0 0
100
+ 15 16 4 0 0 0
101
+ 15 20 4 0 0 0
102
+ 16 17 4 0 0 0
103
+ 17 18 4 0 0 0
104
+ 18 19 4 0 0 0
105
+ 19 20 4 0 0 0
106
+ 21 22 1 0 0 0
107
+ 22 23 1 0 0 0
108
+ 22 25 1 0 0 0
109
+ 23 24 1 0 0 0
110
+ 23 32 1 0 0 0
111
+ 25 26 1 0 0 0
112
+ 26 27 1 0 0 0
113
+ 27 28 1 0 0 0
114
+ 28 29 1 0 0 0
115
+ 29 30 1 0 0 0
116
+ 29 31 2 0 0 0
117
+ 32 33 4 0 0 0
118
+ 32 40 4 0 0 0
119
+ 33 34 4 0 0 0
120
+ 34 35 4 0 0 0
121
+ 34 39 4 0 0 0
122
+ 35 36 4 0 0 0
123
+ 36 37 4 0 0 0
124
+ 37 38 4 0 0 0
125
+ 38 39 4 0 0 0
126
+ 39 40 4 0 0 0
127
+ 3 41 1 0 0 0
128
+ 4 42 1 0 0 0
129
+ 4 43 1 0 0 0
130
+ 5 44 1 0 0 0
131
+ 5 45 1 0 0 0
132
+ 6 46 1 0 0 0
133
+ 7 47 1 0 0 0
134
+ 7 48 1 0 0 0
135
+ 8 49 1 0 0 0
136
+ 8 50 1 0 0 0
137
+ 13 51 1 0 0 0
138
+ 13 52 1 0 0 0
139
+ 13 53 1 0 0 0
140
+ 14 54 1 0 0 0
141
+ 14 55 1 0 0 0
142
+ 16 56 1 0 0 0
143
+ 17 57 1 0 0 0
144
+ 18 58 1 0 0 0
145
+ 19 59 1 0 0 0
146
+ 20 60 1 0 0 0
147
+ 21 61 1 0 0 0
148
+ 22 62 1 0 0 0
149
+ 23 63 1 0 0 0
150
+ 24 64 1 0 0 0
151
+ 25 65 1 0 0 0
152
+ 25 66 1 0 0 0
153
+ 26 67 1 0 0 0
154
+ 26 68 1 0 0 0
155
+ 27 69 1 0 0 0
156
+ 27 70 1 0 0 0
157
+ 28 71 1 0 0 0
158
+ 30 72 1 0 0 0
159
+ 30 73 1 0 0 0
160
+ 31 74 1 0 0 0
161
+ 35 75 1 0 0 0
162
+ 36 76 1 0 0 0
163
+ 37 77 1 0 0 0
164
+ 38 78 1 0 0 0
165
+ M END
166
+ $$$$
1b5g/1b5g_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1b5g/1b5g_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1csi/1csi_ligand.mol2 ADDED
@@ -0,0 +1,186 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Fri Nov 18 11:54:39 2016
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1csi_ligand
7
+ 84 86 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 AN1 19.5210 -8.0930 13.3460 N.ar 1 CMX -0.2698
14
+ 2 AC2 18.9800 -8.6600 14.4070 C.ar 1 CMX 0.0533
15
+ 3 AN3 18.1560 -9.6980 14.4670 N.ar 1 CMX -0.2714
16
+ 4 AC4 17.9020 -10.1880 13.2420 C.ar 1 CMX 0.1613
17
+ 5 AC5 18.4020 -9.7400 12.0420 C.ar 1 CMX 0.1045
18
+ 6 AC6 19.2650 -8.6330 12.1040 C.ar 1 CMX 0.1298
19
+ 7 AN6 19.8000 -8.0470 11.0530 N.pl3 1 CMX -0.3152
20
+ 8 AN7 17.8760 -10.5040 10.9890 N.2 1 CMX -0.2958
21
+ 9 AC8 17.1220 -11.4010 11.5690 C.2 1 CMX 0.1123
22
+ 10 AN9 17.1070 -11.2820 12.9480 N.pl3 1 CMX -0.1919
23
+ 11 AC1 16.2340 -12.1150 13.7870 C.3 1 CMX 0.2013
24
+ 12 AC2 14.8090 -11.8360 13.3150 C.3 1 CMX 0.1432
25
+ 13 AO2 14.3590 -10.5390 13.6310 O.3 1 CMX -0.3832
26
+ 14 AC3 14.0740 -12.9830 13.9770 C.3 1 CMX 0.1487
27
+ 15 AO3 14.0460 -12.7780 15.3990 O.3 1 CMX -0.2674
28
+ 16 AP3 12.7130 -13.1270 16.2540 P.3 1 CMX 0.2013
29
+ 17 AO7 11.5520 -12.4560 15.6500 O.co2 1 CMX -0.5537
30
+ 18 AO8 12.9700 -12.8690 17.6900 O.co2 1 CMX -0.5537
31
+ 19 AO9 12.5630 -14.5990 16.0160 O.co2 1 CMX -0.5537
32
+ 20 AC4 15.0490 -14.1350 13.6700 C.3 1 CMX 0.1235
33
+ 21 AO4 16.3340 -13.5080 13.4660 O.3 1 CMX -0.3360
34
+ 22 AC5 14.7020 -14.8980 12.4160 C.3 1 CMX 0.1131
35
+ 23 AO5 14.3910 -13.9300 11.4190 O.3 1 CMX -0.2476
36
+ 24 AP1 14.7370 -14.3770 9.9310 P.3 1 CMX 0.2972
37
+ 25 AO1 13.9160 -15.5130 9.4660 O.co2 1 CMX -0.6127
38
+ 26 AO2 16.2190 -14.5800 9.8450 O.co2 1 CMX -0.6127
39
+ 27 AO3 14.4740 -13.0110 9.1320 O.3 1 CMX -0.1319
40
+ 28 AP2 13.0440 -12.6740 8.4450 P.3 1 CMX 0.2971
41
+ 29 AO4 12.9440 -13.3320 7.1390 O.co2 1 CMX -0.6127
42
+ 30 AO5 11.9670 -12.7250 9.4370 O.co2 1 CMX -0.6127
43
+ 31 AO6 13.3570 -11.0840 8.2140 O.3 1 CMX -0.2496
44
+ 32 PC11 14.7020 -9.2030 7.5510 C.3 1 CMX 0.0367
45
+ 33 PC12 14.2100 -10.6030 7.1770 C.3 1 CMX 0.0936
46
+ 34 PC13 15.3930 -8.5820 6.3200 C.3 1 CMX -0.0528
47
+ 35 PC14 13.4360 -8.3990 7.9400 C.3 1 CMX -0.0528
48
+ 36 PC10 15.6380 -9.3450 8.7630 C.3 1 CMX 0.1510
49
+ 37 PO10 16.8550 -10.0050 8.4190 O.3 1 CMX -0.3708
50
+ 38 PC9 15.9860 -7.9850 9.3940 C.2 1 CMX 0.2057
51
+ 39 PO9 15.2970 -7.4620 10.2860 O.2 1 CMX -0.3942
52
+ 40 PN8 17.0820 -7.4000 8.9530 N.am 1 CMX -0.2826
53
+ 41 PC7 17.5300 -6.0670 9.4250 C.3 1 CMX 0.0477
54
+ 42 PC6 16.7750 -5.0000 8.6380 C.3 1 CMX 0.0574
55
+ 43 PC5 17.2350 -4.8380 7.1960 C.2 1 CMX 0.1779
56
+ 44 PO5 18.4520 -4.8130 6.9180 O.2 1 CMX -0.3970
57
+ 45 PN4 16.2850 -4.6670 6.2640 N.am 1 CMX -0.2868
58
+ 46 PC3 16.6860 -4.4480 4.8790 C.3 1 CMX 0.0324
59
+ 47 PC2 16.3850 -5.6530 3.9610 C.3 1 CMX -0.0212
60
+ 48 C1 16.6140 -5.3730 2.4210 C.3 1 CMX 0.0020
61
+ 49 C2 15.5880 -4.4180 1.9150 C.2 1 CMX 0.0349
62
+ 50 O21 14.4100 -4.6810 1.8870 O.co2 1 CMX -0.5690
63
+ 51 O22 16.0320 -3.2750 1.5480 O.co2 1 CMX -0.5690
64
+ 52 H1 19.2449 -8.2172 15.3603 H 1 CMX 0.0996
65
+ 53 H2 19.6290 -8.4246 10.1101 H 1 CMX 0.1820
66
+ 54 H3 20.3895 -7.2111 11.1739 H 1 CMX 0.1820
67
+ 55 H4 16.5645 -12.1617 11.0245 H 1 CMX 0.1349
68
+ 56 H5 16.3970 -11.9161 14.8565 H 1 CMX 0.0996
69
+ 57 H6 14.7449 -11.9413 12.2219 H 1 CMX 0.0680
70
+ 58 H7 13.4708 -10.4269 13.3130 H 1 CMX 0.2101
71
+ 59 H8 13.0641 -13.1435 13.5717 H 1 CMX 0.0704
72
+ 60 H9 15.0823 -14.8309 14.5213 H 1 CMX 0.0654
73
+ 61 H10 13.8334 -15.5484 12.5964 H 1 CMX 0.0648
74
+ 62 H11 15.5581 -15.5099 12.0958 H 1 CMX 0.0648
75
+ 63 H12 13.6515 -10.5577 6.2304 H 1 CMX 0.0628
76
+ 64 H13 15.0704 -11.2788 7.0631 H 1 CMX 0.0628
77
+ 65 H14 15.7534 -7.5736 6.5716 H 1 CMX 0.0238
78
+ 66 H15 14.6745 -8.5179 5.4896 H 1 CMX 0.0238
79
+ 67 H16 16.2440 -9.2114 6.0208 H 1 CMX 0.0238
80
+ 68 H17 12.9633 -8.8620 8.8188 H 1 CMX 0.0238
81
+ 69 H18 12.7273 -8.4012 7.0987 H 1 CMX 0.0238
82
+ 70 H19 13.7185 -7.3631 8.1788 H 1 CMX 0.0238
83
+ 71 H20 15.1157 -9.9518 9.5173 H 1 CMX 0.0844
84
+ 72 H21 17.4054 -10.0740 9.1902 H 1 CMX 0.2133
85
+ 73 H22 17.6360 -7.8760 8.2700 H 1 CMX 0.1853
86
+ 74 H23 18.6115 -5.9573 9.2568 H 1 CMX 0.0545
87
+ 75 H24 17.3131 -5.9604 10.4981 H 1 CMX 0.0545
88
+ 76 H25 16.9070 -4.0362 9.1514 H 1 CMX 0.0522
89
+ 77 H26 15.7083 -5.2685 8.6306 H 1 CMX 0.0522
90
+ 78 H27 15.3173 -4.6894 6.5151 H 1 CMX 0.1851
91
+ 79 H28 17.7681 -4.2520 4.8551 H 1 CMX 0.0521
92
+ 80 H29 16.1458 -3.5709 4.4931 H 1 CMX 0.0521
93
+ 81 H30 15.3335 -5.9419 4.1057 H 1 CMX 0.0302
94
+ 82 H31 17.0386 -6.4856 4.2604 H 1 CMX 0.0302
95
+ 83 H32 16.5368 -6.3184 1.8641 H 1 CMX 0.0431
96
+ 84 H33 17.6154 -4.9420 2.2747 H 1 CMX 0.0431
97
+ @<TRIPOS>BOND
98
+ 1 1 2 ar
99
+ 2 1 6 ar
100
+ 3 2 3 ar
101
+ 4 3 4 ar
102
+ 5 4 5 ar
103
+ 6 4 10 1
104
+ 7 5 6 ar
105
+ 8 5 8 1
106
+ 9 6 7 1
107
+ 10 8 9 2
108
+ 11 9 10 1
109
+ 12 10 11 1
110
+ 13 11 12 1
111
+ 14 11 21 1
112
+ 15 12 13 1
113
+ 16 12 14 1
114
+ 17 14 15 1
115
+ 18 14 20 1
116
+ 19 15 16 1
117
+ 20 16 17 ar
118
+ 21 16 18 ar
119
+ 22 16 19 ar
120
+ 23 20 21 1
121
+ 24 20 22 1
122
+ 25 22 23 1
123
+ 26 23 24 1
124
+ 27 24 25 ar
125
+ 28 24 26 ar
126
+ 29 24 27 1
127
+ 30 27 28 1
128
+ 31 28 29 ar
129
+ 32 28 30 ar
130
+ 33 28 31 1
131
+ 34 31 33 1
132
+ 35 33 32 1
133
+ 36 32 34 1
134
+ 37 32 35 1
135
+ 38 32 36 1
136
+ 39 36 37 1
137
+ 40 36 38 1
138
+ 41 38 39 2
139
+ 42 38 40 am
140
+ 43 40 41 1
141
+ 44 41 42 1
142
+ 45 42 43 1
143
+ 46 43 44 2
144
+ 47 43 45 am
145
+ 48 45 46 1
146
+ 49 46 47 1
147
+ 50 47 48 1
148
+ 51 48 49 1
149
+ 52 49 50 ar
150
+ 53 49 51 ar
151
+ 54 2 52 1
152
+ 55 7 53 1
153
+ 56 7 54 1
154
+ 57 9 55 1
155
+ 58 11 56 1
156
+ 59 12 57 1
157
+ 60 13 58 1
158
+ 61 14 59 1
159
+ 62 20 60 1
160
+ 63 22 61 1
161
+ 64 22 62 1
162
+ 65 33 63 1
163
+ 66 33 64 1
164
+ 67 34 65 1
165
+ 68 34 66 1
166
+ 69 34 67 1
167
+ 70 35 68 1
168
+ 71 35 69 1
169
+ 72 35 70 1
170
+ 73 36 71 1
171
+ 74 37 72 1
172
+ 75 40 73 1
173
+ 76 41 74 1
174
+ 77 41 75 1
175
+ 78 42 76 1
176
+ 79 42 77 1
177
+ 80 45 78 1
178
+ 81 46 79 1
179
+ 82 46 80 1
180
+ 83 47 81 1
181
+ 84 47 82 1
182
+ 85 48 83 1
183
+ 86 48 84 1
184
+ @<TRIPOS>SUBSTRUCTURE
185
+ 1 CMX 1
186
+
1csi/1csi_ligand.sdf ADDED
@@ -0,0 +1,186 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1csi_ligand
2
+ -I-interpret-
3
+
4
+ 89 91 0 0 0 0 0 0 0 0999 V2000
5
+ 19.5210 -8.0930 13.3460 N 0 0 0 0 0
6
+ 18.9800 -8.6600 14.4070 C 0 0 0 0 0
7
+ 18.1560 -9.6980 14.4670 N 0 0 0 0 0
8
+ 17.9020 -10.1880 13.2420 C 0 0 0 0 0
9
+ 18.4020 -9.7400 12.0420 C 0 0 0 0 0
10
+ 19.2650 -8.6330 12.1040 C 0 0 0 0 0
11
+ 19.8000 -8.0470 11.0530 N 0 0 0 0 0
12
+ 17.8760 -10.5040 10.9890 N 0 0 0 0 0
13
+ 17.1220 -11.4010 11.5690 C 0 0 0 0 0
14
+ 17.1070 -11.2820 12.9480 N 0 0 0 0 0
15
+ 16.2340 -12.1150 13.7870 C 0 0 0 0 0
16
+ 14.8090 -11.8360 13.3150 C 0 0 0 0 0
17
+ 14.3590 -10.5390 13.6310 O 0 0 0 0 0
18
+ 14.0740 -12.9830 13.9770 C 0 0 0 0 0
19
+ 14.0460 -12.7780 15.3990 O 0 0 0 0 0
20
+ 12.7130 -13.1270 16.2540 P 0 0 0 0 0
21
+ 11.5520 -12.4560 15.6500 O 0 0 0 0 0
22
+ 12.9700 -12.8690 17.6900 O 0 0 0 0 0
23
+ 12.5630 -14.5990 16.0160 O 0 0 0 0 0
24
+ 15.0490 -14.1350 13.6700 C 0 0 0 0 0
25
+ 16.3340 -13.5080 13.4660 O 0 0 0 0 0
26
+ 14.7020 -14.8980 12.4160 C 0 0 0 0 0
27
+ 14.3910 -13.9300 11.4190 O 0 0 0 0 0
28
+ 14.7370 -14.3770 9.9310 P 0 0 0 0 0
29
+ 13.9160 -15.5130 9.4660 O 0 0 0 0 0
30
+ 16.2190 -14.5800 9.8450 O 0 0 0 0 0
31
+ 14.4740 -13.0110 9.1320 O 0 0 0 0 0
32
+ 13.0440 -12.6740 8.4450 P 0 0 0 0 0
33
+ 12.9440 -13.3320 7.1390 O 0 0 0 0 0
34
+ 11.9670 -12.7250 9.4370 O 0 0 0 0 0
35
+ 13.3570 -11.0840 8.2140 O 0 0 0 0 0
36
+ 14.7020 -9.2030 7.5510 C 0 0 0 0 0
37
+ 14.2100 -10.6030 7.1770 C 0 0 0 0 0
38
+ 15.3930 -8.5820 6.3200 C 0 0 0 0 0
39
+ 13.4360 -8.3990 7.9400 C 0 0 0 0 0
40
+ 15.6380 -9.3450 8.7630 C 0 0 0 0 0
41
+ 16.8550 -10.0050 8.4190 O 0 0 0 0 0
42
+ 15.9860 -7.9850 9.3940 C 0 0 0 0 0
43
+ 15.2970 -7.4620 10.2860 O 0 0 0 0 0
44
+ 17.0820 -7.4000 8.9530 N 0 0 0 0 0
45
+ 17.5300 -6.0670 9.4250 C 0 0 0 0 0
46
+ 16.7750 -5.0000 8.6380 C 0 0 0 0 0
47
+ 17.2350 -4.8380 7.1960 C 0 0 0 0 0
48
+ 18.4520 -4.8130 6.9180 O 0 0 0 0 0
49
+ 16.2850 -4.6670 6.2640 N 0 0 0 0 0
50
+ 16.6860 -4.4480 4.8790 C 0 0 0 0 0
51
+ 16.3850 -5.6530 3.9610 C 0 0 0 0 0
52
+ 16.6140 -5.3730 2.4210 C 0 0 0 0 0
53
+ 15.5880 -4.4180 1.9150 C 0 0 0 0 0
54
+ 14.4100 -4.6810 1.8870 O 0 0 0 0 0
55
+ 16.0320 -3.2750 1.5480 O 0 0 0 0 0
56
+ 19.2464 -8.2148 15.3656 H 0 0 0 0 0
57
+ 20.3838 -7.2192 11.1727 H 0 0 0 0 0
58
+ 19.6306 -8.4209 10.1193 H 0 0 0 0 0
59
+ 16.5640 -12.1624 11.0240 H 0 0 0 0 0
60
+ 16.4877 -11.9055 14.8262 H 0 0 0 0 0
61
+ 14.6659 -11.8145 12.2347 H 0 0 0 0 0
62
+ 13.4615 -10.4258 13.3097 H 0 0 0 0 0
63
+ 13.0452 -13.1253 13.6463 H 0 0 0 0 0
64
+ 13.7479 -13.3583 17.9676 H 0 0 0 0 0
65
+ 13.3103 -15.0621 16.4016 H 0 0 0 0 0
66
+ 15.0208 -14.8523 14.4902 H 0 0 0 0 0
67
+ 13.8556 -15.5629 12.5883 H 0 0 0 0 0
68
+ 15.5356 -15.5254 12.1006 H 0 0 0 0 0
69
+ 16.6676 -13.7946 10.1667 H 0 0 0 0 0
70
+ 13.7509 -13.1787 6.6421 H 0 0 0 0 0
71
+ 13.6604 -10.5619 6.2366 H 0 0 0 0 0
72
+ 15.0610 -11.2737 7.0585 H 0 0 0 0 0
73
+ 16.2360 -9.2066 6.0245 H 0 0 0 0 0
74
+ 14.6800 -8.5191 5.4979 H 0 0 0 0 0
75
+ 15.7496 -7.5829 6.5706 H 0 0 0 0 0
76
+ 12.7537 -8.3646 7.0906 H 0 0 0 0 0
77
+ 12.9442 -8.8838 8.7833 H 0 0 0 0 0
78
+ 13.7226 -7.3850 8.2187 H 0 0 0 0 0
79
+ 15.0875 -9.9454 9.4873 H 0 0 0 0 0
80
+ 17.4112 -10.0748 9.1983 H 0 0 0 0 0
81
+ 17.6470 -7.8855 8.2563 H 0 0 0 0 0
82
+ 18.6031 -5.9568 9.2688 H 0 0 0 0 0
83
+ 17.3255 -5.9599 10.4903 H 0 0 0 0 0
84
+ 16.9521 -4.0482 9.1388 H 0 0 0 0 0
85
+ 15.7291 -5.3055 8.6075 H 0 0 0 0 0
86
+ 15.2979 -4.6898 6.5201 H 0 0 0 0 0
87
+ 17.7638 -4.2859 4.8688 H 0 0 0 0 0
88
+ 16.1203 -3.5960 4.5020 H 0 0 0 0 0
89
+ 15.3305 -5.8974 4.0887 H 0 0 0 0 0
90
+ 17.0693 -6.4519 4.2465 H 0 0 0 0 0
91
+ 16.5315 -6.3106 1.8712 H 0 0 0 0 0
92
+ 17.6047 -4.9410 2.2798 H 0 0 0 0 0
93
+ 16.9873 -3.2588 1.6420 H 0 0 0 0 0
94
+ 1 2 4 0 0 0
95
+ 1 6 4 0 0 0
96
+ 2 3 4 0 0 0
97
+ 3 4 4 0 0 0
98
+ 4 5 4 0 0 0
99
+ 4 10 4 0 0 0
100
+ 5 6 4 0 0 0
101
+ 5 8 4 0 0 0
102
+ 6 7 1 0 0 0
103
+ 8 9 4 0 0 0
104
+ 9 10 4 0 0 0
105
+ 10 11 1 0 0 0
106
+ 11 12 1 0 0 0
107
+ 11 21 1 0 0 0
108
+ 12 13 1 0 0 0
109
+ 12 14 1 0 0 0
110
+ 14 15 1 0 0 0
111
+ 14 20 1 0 0 0
112
+ 15 16 1 0 0 0
113
+ 16 17 2 0 0 0
114
+ 16 18 1 0 0 0
115
+ 16 19 1 0 0 0
116
+ 20 21 1 0 0 0
117
+ 20 22 1 0 0 0
118
+ 22 23 1 0 0 0
119
+ 23 24 1 0 0 0
120
+ 24 25 2 0 0 0
121
+ 24 26 1 0 0 0
122
+ 24 27 1 0 0 0
123
+ 27 28 1 0 0 0
124
+ 28 29 1 0 0 0
125
+ 28 30 2 0 0 0
126
+ 28 31 1 0 0 0
127
+ 31 33 1 0 0 0
128
+ 33 32 1 0 0 0
129
+ 32 34 1 0 0 0
130
+ 32 35 1 0 0 0
131
+ 32 36 1 0 0 0
132
+ 36 37 1 0 0 0
133
+ 36 38 1 0 0 0
134
+ 38 39 2 0 0 0
135
+ 38 40 1 0 0 0
136
+ 40 41 1 0 0 0
137
+ 41 42 1 0 0 0
138
+ 42 43 1 0 0 0
139
+ 43 44 2 0 0 0
140
+ 43 45 1 0 0 0
141
+ 45 46 1 0 0 0
142
+ 46 47 1 0 0 0
143
+ 47 48 1 0 0 0
144
+ 48 49 1 0 0 0
145
+ 49 50 2 0 0 0
146
+ 49 51 1 0 0 0
147
+ 2 52 1 0 0 0
148
+ 7 53 1 0 0 0
149
+ 7 54 1 0 0 0
150
+ 9 55 1 0 0 0
151
+ 11 56 1 0 0 0
152
+ 12 57 1 0 0 0
153
+ 13 58 1 0 0 0
154
+ 14 59 1 0 0 0
155
+ 18 60 1 0 0 0
156
+ 19 61 1 0 0 0
157
+ 20 62 1 0 0 0
158
+ 22 63 1 0 0 0
159
+ 22 64 1 0 0 0
160
+ 26 65 1 0 0 0
161
+ 29 66 1 0 0 0
162
+ 33 67 1 0 0 0
163
+ 33 68 1 0 0 0
164
+ 34 69 1 0 0 0
165
+ 34 70 1 0 0 0
166
+ 34 71 1 0 0 0
167
+ 35 72 1 0 0 0
168
+ 35 73 1 0 0 0
169
+ 35 74 1 0 0 0
170
+ 36 75 1 0 0 0
171
+ 37 76 1 0 0 0
172
+ 40 77 1 0 0 0
173
+ 41 78 1 0 0 0
174
+ 41 79 1 0 0 0
175
+ 42 80 1 0 0 0
176
+ 42 81 1 0 0 0
177
+ 45 82 1 0 0 0
178
+ 46 83 1 0 0 0
179
+ 46 84 1 0 0 0
180
+ 47 85 1 0 0 0
181
+ 47 86 1 0 0 0
182
+ 48 87 1 0 0 0
183
+ 48 88 1 0 0 0
184
+ 51 89 1 0 0 0
185
+ M END
186
+ $$$$
1csi/1csi_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1csi/1csi_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1g5s/1g5s_ligand.mol2 ADDED
@@ -0,0 +1,144 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:48 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1g5s_ligand
7
+ 62 66 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C26 15.2920 -8.9720 14.5730 C.3 1 I17 0.0704
14
+ 2 N9 13.9860 -9.6460 14.3440 N.pl3 1 I17 -0.2242
15
+ 3 C4 13.2900 -9.6290 13.1580 C.ar 1 I17 0.1424
16
+ 4 N3 13.6950 -8.9990 12.0310 N.ar 1 I17 -0.2645
17
+ 5 C2 12.8800 -9.1210 11.0260 C.ar 1 I17 0.1544
18
+ 6 C6 11.2420 -10.4870 12.2370 C.ar 1 I17 0.1222
19
+ 7 N1 11.6760 -9.8340 11.0710 N.ar 1 I17 -0.2560
20
+ 8 C5 12.1360 -10.3780 13.3880 C.ar 1 I17 0.0919
21
+ 9 N7 12.0860 -10.8500 14.6690 N.2 1 I17 -0.3043
22
+ 10 C8 13.2100 -10.4040 15.2430 C.2 1 I17 0.1048
23
+ 11 N18 10.0010 -11.1980 12.2600 N.pl3 1 I17 -0.2919
24
+ 12 C19 9.1990 -11.2030 11.0400 C.3 1 I17 0.0632
25
+ 13 C25 7.8770 -13.1410 10.9730 C.ar 1 I17 -0.0584
26
+ 14 C24 7.4600 -14.3220 10.3330 C.ar 1 I17 -0.0685
27
+ 15 C23 7.9940 -14.6880 9.1090 C.ar 1 I17 -0.0687
28
+ 16 C22 8.9610 -13.8680 8.5030 C.ar 1 I17 -0.0685
29
+ 17 C21 9.3790 -12.6730 9.1510 C.ar 1 I17 -0.0584
30
+ 18 C20 8.8330 -12.3300 10.3740 C.ar 1 I17 -0.0206
31
+ 19 N10 13.2260 -8.3960 9.7540 N.pl3 1 I17 -0.2945
32
+ 20 C11 14.4790 -7.4500 9.6590 C.3 1 I17 0.0410
33
+ 21 C14 14.9430 -4.6260 8.8490 C.3 1 I17 -0.0242
34
+ 22 C15 15.1240 -5.0890 10.2750 C.3 1 I17 -0.0077
35
+ 23 C16 14.2460 -6.3010 10.5880 C.3 1 I17 -0.0247
36
+ 24 C12 14.5380 -7.0420 8.0960 C.3 1 I17 -0.0247
37
+ 25 C13 15.3530 -5.7490 7.9380 C.3 1 I17 -0.0077
38
+ 26 N17 15.8210 -3.4180 8.5840 N.4 1 I17 0.2207
39
+ 27 C30 16.5920 -8.9840 13.8290 C.3 1 I17 -0.0226
40
+ 28 C29 17.0640 -7.6070 13.7800 C.3 1 I17 -0.0502
41
+ 29 C27 15.1000 -7.4710 14.8510 C.3 1 I17 -0.0226
42
+ 30 C28 16.5040 -6.9930 14.9450 C.3 1 I17 -0.0502
43
+ 31 H1 15.5793 -9.4284 15.5317 H 1 I17 0.0648
44
+ 32 H2 13.4899 -10.6024 16.2766 H 1 I17 0.1309
45
+ 33 H3 9.6841 -11.6895 13.1079 H 1 I17 0.1883
46
+ 34 H4 9.7587 -10.5961 10.3131 H 1 I17 0.0689
47
+ 35 H5 8.2600 -10.6918 11.2987 H 1 I17 0.0689
48
+ 36 H6 7.4534 -12.8641 11.9316 H 1 I17 0.0557
49
+ 37 H7 6.7132 -14.9519 10.8026 H 1 I17 0.0599
50
+ 38 H8 7.6686 -15.6001 8.6220 H 1 I17 0.0559
51
+ 39 H9 9.3867 -14.1452 7.5454 H 1 I17 0.0599
52
+ 40 H10 10.1223 -12.0340 8.6881 H 1 I17 0.0557
53
+ 41 H11 12.6277 -8.5222 8.9251 H 1 I17 0.1848
54
+ 42 H12 15.4026 -7.9726 9.9485 H 1 I17 0.0558
55
+ 43 H13 13.8896 -4.3634 8.6717 H 1 I17 0.0850
56
+ 44 H14 14.8537 -4.2672 10.9544 H 1 I17 0.0320
57
+ 45 H15 16.1781 -5.3619 10.4308 H 1 I17 0.0320
58
+ 46 H16 14.4597 -6.6322 11.6149 H 1 I17 0.0290
59
+ 47 H17 13.1913 -5.9980 10.5124 H 1 I17 0.0290
60
+ 48 H18 13.5170 -6.8808 7.7197 H 1 I17 0.0290
61
+ 49 H19 15.0166 -7.8500 7.5233 H 1 I17 0.0290
62
+ 50 H20 16.4086 -5.9840 8.1393 H 1 I17 0.0320
63
+ 51 H21 15.2460 -5.4027 6.8995 H 1 I17 0.0320
64
+ 52 H22 15.5476 -2.6636 9.1941 H 1 I17 0.1997
65
+ 53 H23 15.7145 -3.1293 7.6241 H 1 I17 0.1997
66
+ 54 H24 16.7844 -3.6582 8.7577 H 1 I17 0.1997
67
+ 55 H25 16.4409 -9.3686 12.8096 H 1 I17 0.0295
68
+ 56 H26 17.3229 -9.6159 14.3547 H 1 I17 0.0295
69
+ 57 H27 16.7077 -7.1063 12.8677 H 1 I17 0.0266
70
+ 58 H28 18.1629 -7.5716 13.8124 H 1 I17 0.0266
71
+ 59 H29 14.5573 -7.3051 15.7933 H 1 I17 0.0295
72
+ 60 H30 14.5639 -6.9772 14.0272 H 1 I17 0.0295
73
+ 61 H31 16.5641 -5.8958 14.8951 H 1 I17 0.0266
74
+ 62 H32 16.9928 -7.3456 15.8652 H 1 I17 0.0266
75
+ @<TRIPOS>BOND
76
+ 1 2 1 1
77
+ 2 1 27 1
78
+ 3 1 29 1
79
+ 4 3 2 1
80
+ 5 2 10 1
81
+ 6 4 3 ar
82
+ 7 3 8 ar
83
+ 8 5 4 ar
84
+ 9 5 7 ar
85
+ 10 19 5 1
86
+ 11 7 6 ar
87
+ 12 6 8 ar
88
+ 13 6 11 1
89
+ 14 8 9 1
90
+ 15 9 10 2
91
+ 16 11 12 1
92
+ 17 12 18 1
93
+ 18 13 14 ar
94
+ 19 18 13 ar
95
+ 20 14 15 ar
96
+ 21 16 15 ar
97
+ 22 17 16 ar
98
+ 23 18 17 ar
99
+ 24 20 19 1
100
+ 25 23 20 1
101
+ 26 20 24 1
102
+ 27 22 21 1
103
+ 28 21 25 1
104
+ 29 21 26 1
105
+ 30 22 23 1
106
+ 31 24 25 1
107
+ 32 27 28 1
108
+ 33 28 30 1
109
+ 34 29 30 1
110
+ 35 1 31 1
111
+ 36 10 32 1
112
+ 37 11 33 1
113
+ 38 12 34 1
114
+ 39 12 35 1
115
+ 40 13 36 1
116
+ 41 14 37 1
117
+ 42 15 38 1
118
+ 43 16 39 1
119
+ 44 17 40 1
120
+ 45 19 41 1
121
+ 46 20 42 1
122
+ 47 21 43 1
123
+ 48 22 44 1
124
+ 49 22 45 1
125
+ 50 23 46 1
126
+ 51 23 47 1
127
+ 52 24 48 1
128
+ 53 24 49 1
129
+ 54 25 50 1
130
+ 55 25 51 1
131
+ 56 26 52 1
132
+ 57 26 53 1
133
+ 58 26 54 1
134
+ 59 27 55 1
135
+ 60 27 56 1
136
+ 61 28 57 1
137
+ 62 28 58 1
138
+ 63 29 59 1
139
+ 64 29 60 1
140
+ 65 30 61 1
141
+ 66 30 62 1
142
+ @<TRIPOS>SUBSTRUCTURE
143
+ 1 I17 1
144
+
1g5s/1g5s_ligand.sdf ADDED
@@ -0,0 +1,134 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1g5s_ligand
2
+ -I-interpret-
3
+
4
+ 62 66 0 0 0 0 0 0 0 0999 V2000
5
+ 15.2920 -8.9720 14.5730 C 0 0 0 0 0
6
+ 13.9860 -9.6460 14.3440 N 0 0 0 0 0
7
+ 13.2900 -9.6290 13.1580 C 0 0 0 0 0
8
+ 13.6950 -8.9990 12.0310 N 0 0 0 0 0
9
+ 12.8800 -9.1210 11.0260 C 0 0 0 0 0
10
+ 11.2420 -10.4870 12.2370 C 0 0 0 0 0
11
+ 11.6760 -9.8340 11.0710 N 0 0 0 0 0
12
+ 12.1360 -10.3780 13.3880 C 0 0 0 0 0
13
+ 12.0860 -10.8500 14.6690 N 0 0 0 0 0
14
+ 13.2100 -10.4040 15.2430 C 0 0 0 0 0
15
+ 10.0010 -11.1980 12.2600 N 0 0 0 0 0
16
+ 9.1990 -11.2030 11.0400 C 0 0 0 0 0
17
+ 7.8770 -13.1410 10.9730 C 0 0 0 0 0
18
+ 7.4600 -14.3220 10.3330 C 0 0 0 0 0
19
+ 7.9940 -14.6880 9.1090 C 0 0 0 0 0
20
+ 8.9610 -13.8680 8.5030 C 0 0 0 0 0
21
+ 9.3790 -12.6730 9.1510 C 0 0 0 0 0
22
+ 8.8330 -12.3300 10.3740 C 0 0 0 0 0
23
+ 13.2260 -8.3960 9.7540 N 0 0 0 0 0
24
+ 14.4790 -7.4500 9.6590 C 0 0 0 0 0
25
+ 14.9430 -4.6260 8.8490 C 0 0 0 0 0
26
+ 15.1240 -5.0890 10.2750 C 0 0 0 0 0
27
+ 14.2460 -6.3010 10.5880 C 0 0 0 0 0
28
+ 14.5380 -7.0420 8.0960 C 0 0 0 0 0
29
+ 15.3530 -5.7490 7.9380 C 0 0 0 0 0
30
+ 15.8210 -3.4180 8.5840 N 0 3 0 0 0
31
+ 16.5920 -8.9840 13.8290 C 0 0 0 0 0
32
+ 17.0640 -7.6070 13.7800 C 0 0 0 0 0
33
+ 15.1000 -7.4710 14.8510 C 0 0 0 0 0
34
+ 16.5040 -6.9930 14.9450 C 0 0 0 0 0
35
+ 15.4993 -9.7621 15.2948 H 0 0 0 0 0
36
+ 13.4901 -10.6026 16.2775 H 0 0 0 0 0
37
+ 9.6872 -11.6847 13.0997 H 0 0 0 0 0
38
+ 9.8496 -10.7017 10.3234 H 0 0 0 0 0
39
+ 8.2432 -10.8043 11.3799 H 0 0 0 0 0
40
+ 7.4511 -12.8626 11.9369 H 0 0 0 0 0
41
+ 6.7090 -14.9554 10.8052 H 0 0 0 0 0
42
+ 7.6668 -15.6052 8.6193 H 0 0 0 0 0
43
+ 9.3890 -14.1467 7.5401 H 0 0 0 0 0
44
+ 10.1264 -12.0305 8.6856 H 0 0 0 0 0
45
+ 12.6336 -8.5210 8.9332 H 0 0 0 0 0
46
+ 15.4326 -7.8863 9.9562 H 0 0 0 0 0
47
+ 13.9030 -4.3506 8.6740 H 0 0 0 0 0
48
+ 14.8377 -4.2748 10.9408 H 0 0 0 0 0
49
+ 16.1669 -5.3734 10.4154 H 0 0 0 0 0
50
+ 14.4904 -6.6355 11.5962 H 0 0 0 0 0
51
+ 13.2059 -5.9933 10.4799 H 0 0 0 0 0
52
+ 13.5264 -6.8832 7.7223 H 0 0 0 0 0
53
+ 15.0112 -7.8429 7.5278 H 0 0 0 0 0
54
+ 16.3855 -5.9950 8.1859 H 0 0 0 0 0
55
+ 15.1959 -5.4002 6.9173 H 0 0 0 0 0
56
+ 15.6933 -3.1114 7.6196 H 0 0 0 0 0
57
+ 15.5602 -2.6637 9.2192 H 0 0 0 0 0
58
+ 16.7979 -3.6694 8.7356 H 0 0 0 0 0
59
+ 16.4585 -9.3831 12.8235 H 0 0 0 0 0
60
+ 17.3183 -9.6242 14.3298 H 0 0 0 0 0
61
+ 16.7554 -7.1023 12.8645 H 0 0 0 0 0
62
+ 18.1524 -7.5489 13.7714 H 0 0 0 0 0
63
+ 14.5140 -7.2692 15.7476 H 0 0 0 0 0
64
+ 14.5202 -6.9600 14.0824 H 0 0 0 0 0
65
+ 16.6058 -5.9081 14.9710 H 0 0 0 0 0
66
+ 17.0054 -7.2597 15.8754 H 0 0 0 0 0
67
+ 2 1 1 0 0 0
68
+ 1 27 1 0 0 0
69
+ 1 29 1 0 0 0
70
+ 3 2 4 0 0 0
71
+ 2 10 4 0 0 0
72
+ 4 3 4 0 0 0
73
+ 3 8 4 0 0 0
74
+ 5 4 4 0 0 0
75
+ 5 7 4 0 0 0
76
+ 19 5 1 0 0 0
77
+ 7 6 4 0 0 0
78
+ 6 8 4 0 0 0
79
+ 6 11 1 0 0 0
80
+ 8 9 4 0 0 0
81
+ 9 10 4 0 0 0
82
+ 11 12 1 0 0 0
83
+ 12 18 1 0 0 0
84
+ 13 14 4 0 0 0
85
+ 18 13 4 0 0 0
86
+ 14 15 4 0 0 0
87
+ 16 15 4 0 0 0
88
+ 17 16 4 0 0 0
89
+ 18 17 4 0 0 0
90
+ 20 19 1 0 0 0
91
+ 23 20 1 0 0 0
92
+ 20 24 1 0 0 0
93
+ 22 21 1 0 0 0
94
+ 21 25 1 0 0 0
95
+ 21 26 1 0 0 0
96
+ 22 23 1 0 0 0
97
+ 24 25 1 0 0 0
98
+ 27 28 1 0 0 0
99
+ 28 30 1 0 0 0
100
+ 29 30 1 0 0 0
101
+ 1 31 1 0 0 0
102
+ 10 32 1 0 0 0
103
+ 11 33 1 0 0 0
104
+ 12 34 1 0 0 0
105
+ 12 35 1 0 0 0
106
+ 13 36 1 0 0 0
107
+ 14 37 1 0 0 0
108
+ 15 38 1 0 0 0
109
+ 16 39 1 0 0 0
110
+ 17 40 1 0 0 0
111
+ 19 41 1 0 0 0
112
+ 20 42 1 0 0 0
113
+ 21 43 1 0 0 0
114
+ 22 44 1 0 0 0
115
+ 22 45 1 0 0 0
116
+ 23 46 1 0 0 0
117
+ 23 47 1 0 0 0
118
+ 24 48 1 0 0 0
119
+ 24 49 1 0 0 0
120
+ 25 50 1 0 0 0
121
+ 25 51 1 0 0 0
122
+ 26 52 1 0 0 0
123
+ 26 53 1 0 0 0
124
+ 26 54 1 0 0 0
125
+ 27 55 1 0 0 0
126
+ 27 56 1 0 0 0
127
+ 28 57 1 0 0 0
128
+ 28 58 1 0 0 0
129
+ 29 59 1 0 0 0
130
+ 29 60 1 0 0 0
131
+ 30 61 1 0 0 0
132
+ 30 62 1 0 0 0
133
+ M END
134
+ $$$$
1g5s/1g5s_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1g5s/1g5s_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1h3h/1h3h_ligand.mol2 ADDED
@@ -0,0 +1,345 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:51 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1h3h_ligand
7
+ 164 165 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 N 5.0090 8.2170 13.4970 N.4 1 ALA 0.2377
14
+ 2 CA 5.6370 8.1090 12.1560 C.3 1 ALA 0.0623
15
+ 3 C 5.8800 6.6490 11.7830 C.2 1 ALA 0.2289
16
+ 4 O 6.8200 6.0240 12.2750 O.2 1 ALA -0.3905
17
+ 5 CB 6.9430 8.8860 12.1250 C.3 1 ALA -0.0040
18
+ 6 N 5.0320 6.0810 10.9060 N.am 1 PRO -0.2471
19
+ 7 CA 5.1590 4.6860 10.4720 C.3 1 PRO 0.1339
20
+ 8 C 6.4230 4.4480 9.6530 C.2 1 PRO 0.2042
21
+ 9 O 6.6520 5.1130 8.6430 O.2 1 PRO -0.3944
22
+ 10 CB 3.9140 4.4540 9.6040 C.3 1 PRO -0.0104
23
+ 11 CG 2.9990 5.5930 9.9040 C.3 1 PRO -0.0281
24
+ 12 CD 3.8850 6.7460 10.2700 C.3 1 PRO 0.0371
25
+ 13 N 7.2390 3.4960 10.0940 N.am 1 SER -0.2616
26
+ 14 CA 8.4780 3.1710 9.3980 C.3 1 SER 0.1539
27
+ 15 C 8.3630 1.8390 8.6760 C.2 1 SER 0.2062
28
+ 16 O 8.0770 0.8080 9.2850 O.2 1 SER -0.3943
29
+ 17 CB 9.6490 3.1370 10.3790 C.3 1 SER 0.0843
30
+ 18 OG 10.5690 4.1800 10.1110 O.3 1 SER -0.3903
31
+ 19 N 8.5820 1.8750 7.3690 N.am 1 ILE -0.2634
32
+ 20 CA 8.4990 0.6790 6.5500 C.3 1 ILE 0.1335
33
+ 21 C 9.8570 0.3250 5.9470 C.2 1 ILE 0.2042
34
+ 22 O 10.5840 1.1940 5.4630 O.2 1 ILE -0.3944
35
+ 23 CB 7.4390 0.8510 5.4350 C.3 1 ILE -0.0037
36
+ 24 CG1 6.2620 -0.0940 5.6890 C.3 1 ILE -0.0491
37
+ 25 CG2 8.0350 0.6270 4.0490 C.3 1 ILE -0.0582
38
+ 26 CD1 6.5410 -1.5420 5.3380 C.3 1 ILE -0.0648
39
+ 27 N 10.1860 -0.9610 5.9820 N.am 1 ASP -0.2622
40
+ 28 CA 11.4490 -1.4490 5.4400 C.3 1 ASP 0.1423
41
+ 29 C 11.2110 -2.2380 4.1570 C.2 1 ASP 0.2056
42
+ 30 O 10.4270 -3.1860 4.1370 O.2 1 ASP -0.3943
43
+ 31 CB 12.1670 -2.3250 6.4690 C.3 1 ASP 0.0406
44
+ 32 CG 11.6790 -2.0770 7.8830 C.2 1 ASP 0.0393
45
+ 33 OD1 11.7370 -0.9140 8.3360 O.co2 1 ASP -0.5688
46
+ 34 OD2 11.2390 -3.0450 8.5370 O.co2 1 ASP -0.5688
47
+ 35 N 11.8860 -1.8370 3.0860 N.am 1 ARG -0.2636
48
+ 36 CA 11.7430 -2.5030 1.7950 C.3 1 ARG 0.1311
49
+ 37 C 12.4600 -3.8500 1.7840 C.2 1 ARG 0.2040
50
+ 38 O 12.3720 -4.6020 0.8130 O.2 1 ARG -0.3944
51
+ 39 CB 12.2880 -1.6120 0.6770 C.3 1 ARG -0.0092
52
+ 40 CG 11.8740 -0.1540 0.8050 C.3 1 ARG -0.0156
53
+ 41 CD 11.9330 0.5630 -0.5350 C.3 1 ARG 0.0627
54
+ 42 NE 13.1160 0.1910 -1.3060 N.pl3 1 ARG -0.2723
55
+ 43 CZ 14.3510 0.5770 -0.9990 C.cat 1 ARG 0.2882
56
+ 44 NH1 14.5670 1.3440 0.0630 N.pl3 1 ARG -0.2849
57
+ 45 NH2 15.3730 0.1970 -1.7520 N.pl3 1 ARG -0.2849
58
+ 46 N 13.1760 -4.1460 2.8640 N.am 1 SER -0.2616
59
+ 47 CA 13.9140 -5.4000 2.9730 C.3 1 SER 0.1539
60
+ 48 C 12.9820 -6.5750 3.2640 C.2 1 SER 0.2063
61
+ 49 O 13.4360 -7.7060 3.4390 O.2 1 SER -0.3943
62
+ 50 CB 14.9760 -5.2950 4.0680 C.3 1 SER 0.0843
63
+ 51 OG 14.3900 -4.9740 5.3180 O.3 1 SER -0.3903
64
+ 52 N 11.6810 -6.3040 3.3170 N.am 1 THR -0.2613
65
+ 53 CA 10.6960 -7.3460 3.5890 C.3 1 THR 0.1565
66
+ 54 C 9.5710 -7.3340 2.5540 C.2 1 THR 0.2065
67
+ 55 O 8.4510 -7.7650 2.8330 O.2 1 THR -0.3943
68
+ 56 CB 10.0980 -7.1950 5.0020 C.3 1 THR 0.0924
69
+ 57 OG1 9.2050 -8.2820 5.2780 O.3 1 THR -0.3874
70
+ 58 CG2 9.3570 -5.8750 5.1400 C.3 1 THR -0.0346
71
+ 59 N 9.8790 -6.8420 1.3570 N.am 1 LYS -0.2636
72
+ 60 CA 8.9010 -6.7750 0.2740 C.3 1 LYS 0.1312
73
+ 61 C 8.3200 -8.1590 -0.0240 C.2 1 LYS 0.2064
74
+ 62 O 8.9150 -9.1740 0.3390 O.2 1 LYS -0.3942
75
+ 63 CB 9.5550 -6.2040 -0.9860 C.3 1 LYS -0.0122
76
+ 64 CG 9.2420 -4.7350 -1.2240 C.3 1 LYS -0.0440
77
+ 65 CD 10.4970 -3.9410 -1.5530 C.3 1 LYS -0.0124
78
+ 66 CE 11.0070 -4.2550 -2.9510 C.3 1 LYS -0.0354
79
+ 67 NZ 12.3800 -3.7230 -3.1740 N.4 1 LYS 0.2185
80
+ 68 N 7.1430 -8.2210 -0.6870 N.am 1 PRO -0.2498
81
+ 69 CA 6.4930 -9.4920 -1.0250 C.3 1 PRO 0.1337
82
+ 70 C 7.4610 -10.5030 -1.6270 C.2 1 PRO 0.2035
83
+ 71 O 7.7820 -10.4430 -2.8140 O.2 1 PRO -0.3944
84
+ 72 CB 5.4430 -9.0850 -2.0550 C.3 1 PRO -0.0104
85
+ 73 CG 5.0910 -7.6850 -1.6920 C.3 1 PRO -0.0281
86
+ 74 CD 6.3540 -7.0630 -1.1570 C.3 1 PRO 0.0369
87
+ 75 N 7.9220 -11.4310 -0.7970 N.am 1 ALA -0.2697
88
+ 76 CA 8.8530 -12.4590 -1.2400 C.3 1 ALA 0.0916
89
+ 77 C 8.5150 -13.8090 -0.6170 C.2 1 ALA 0.0598
90
+ 78 O 7.6000 -13.8540 0.2320 O.co2 1 ALA -0.5666
91
+ 79 CB 10.2810 -12.0610 -0.9000 C.3 1 ALA -0.0300
92
+ 80 OXT 9.1680 -14.8090 -0.9810 O.co2 1 ALA -0.5666
93
+ 81 H1 4.8588 9.1884 13.7204 H 1 ALA 0.2015
94
+ 82 H2 5.6166 7.8037 14.1869 H 1 ALA 0.2015
95
+ 83 H3 4.1252 7.7324 13.4942 H 1 ALA 0.2015
96
+ 84 H4 4.9519 8.5469 11.4152 H 1 ALA 0.1095
97
+ 85 H5 7.3981 8.7984 11.1274 H 1 ALA 0.0310
98
+ 86 H6 7.6312 8.4767 12.8792 H 1 ALA 0.0310
99
+ 87 H7 6.7448 9.9452 12.3458 H 1 ALA 0.0310
100
+ 88 H8 5.1602 4.0127 11.3418 H 1 PRO 0.0802
101
+ 89 H9 3.4361 3.4983 9.8654 H 1 PRO 0.0313
102
+ 90 H10 4.1845 4.4492 8.5378 H 1 PRO 0.0313
103
+ 91 H11 2.3347 5.3394 10.7433 H 1 PRO 0.0287
104
+ 92 H12 2.3940 5.8411 9.0195 H 1 PRO 0.0287
105
+ 93 H13 4.1966 7.3064 9.3762 H 1 PRO 0.0524
106
+ 94 H14 3.3812 7.4264 10.9723 H 1 PRO 0.0524
107
+ 95 H15 6.9974 2.9909 10.9226 H 1 SER 0.1884
108
+ 96 H16 8.6711 3.9552 8.6512 H 1 SER 0.0823
109
+ 97 H17 10.1657 2.1701 10.2884 H 1 SER 0.0606
110
+ 98 H18 9.2635 3.2523 11.4028 H 1 SER 0.0606
111
+ 99 H19 11.2855 4.1364 10.7333 H 1 SER 0.2097
112
+ 100 H20 8.8100 2.7474 6.9365 H 1 ILE 0.1883
113
+ 101 H21 8.1851 -0.1543 7.1958 H 1 ILE 0.0803
114
+ 102 H22 7.0647 1.8845 5.4768 H 1 ILE 0.0345
115
+ 103 H23 5.4081 0.2487 5.0862 H 1 ILE 0.0267
116
+ 104 H24 6.0018 -0.0418 6.7565 H 1 ILE 0.0267
117
+ 105 H25 8.8766 1.3185 3.8957 H 1 ILE 0.0235
118
+ 106 H26 7.2655 0.8109 3.2848 H 1 ILE 0.0235
119
+ 107 H27 8.3929 -0.4099 3.9669 H 1 ILE 0.0235
120
+ 108 H28 5.6485 -2.1491 5.5497 H 1 ILE 0.0230
121
+ 109 H29 7.3853 -1.9091 5.9400 H 1 ILE 0.0230
122
+ 110 H30 6.7916 -1.6186 4.2697 H 1 ILE 0.0230
123
+ 111 H31 9.5492 -1.6140 6.3920 H 1 ASP 0.1884
124
+ 112 H32 12.0877 -0.5842 5.2073 H 1 ASP 0.0819
125
+ 113 H33 13.2448 -2.1099 6.4249 H 1 ASP 0.0478
126
+ 114 H34 11.9932 -3.3813 6.2159 H 1 ASP 0.0478
127
+ 115 H35 12.5085 -1.0585 3.1660 H 1 ARG 0.1883
128
+ 116 H36 10.6725 -2.6785 1.6131 H 1 ARG 0.0800
129
+ 117 H37 11.9179 -1.9955 -0.2852 H 1 ARG 0.0313
130
+ 118 H38 13.3866 -1.6645 0.6946 H 1 ARG 0.0313
131
+ 119 H39 12.5522 0.3494 1.5096 H 1 ARG 0.0301
132
+ 120 H40 10.8447 -0.1074 1.1900 H 1 ARG 0.0301
133
+ 121 H41 11.9533 1.6481 -0.3560 H 1 ARG 0.0689
134
+ 122 H42 11.0354 0.3038 -1.1157 H 1 ARG 0.0689
135
+ 123 H43 12.9863 -0.4051 -2.1359 H 1 ARG 0.2642
136
+ 124 H44 15.5250 1.6409 0.2976 H 1 ARG 0.2615
137
+ 125 H45 13.7766 1.6421 0.6523 H 1 ARG 0.2615
138
+ 126 H46 15.2116 -0.3980 -2.5771 H 1 ARG 0.2615
139
+ 127 H47 16.3288 0.4966 -1.5122 H 1 ARG 0.2615
140
+ 128 H48 13.2097 -3.4930 3.6206 H 1 SER 0.1884
141
+ 129 H49 14.4177 -5.5878 2.0133 H 1 SER 0.0823
142
+ 130 H50 15.6958 -4.5088 3.7962 H 1 SER 0.0606
143
+ 131 H51 15.5001 -6.2583 4.1538 H 1 SER 0.0606
144
+ 132 H52 15.0696 -4.9149 5.9792 H 1 SER 0.2097
145
+ 133 H53 11.3708 -5.3652 3.1671 H 1 THR 0.1884
146
+ 134 H54 11.2069 -8.3185 3.5321 H 1 THR 0.0826
147
+ 135 H55 10.9189 -7.2157 5.7339 H 1 THR 0.0639
148
+ 136 H56 8.5015 -8.2823 4.6396 H 1 THR 0.2101
149
+ 137 H57 8.9410 -5.7924 6.1550 H 1 THR 0.0257
150
+ 138 H58 8.5401 -5.8344 4.4045 H 1 THR 0.0257
151
+ 139 H59 10.0537 -5.0429 4.9605 H 1 THR 0.0257
152
+ 140 H60 10.8074 -6.5082 1.1938 H 1 LYS 0.1883
153
+ 141 H61 8.0817 -6.1087 0.5816 H 1 LYS 0.0800
154
+ 142 H62 9.1998 -6.7798 -1.8533 H 1 LYS 0.0312
155
+ 143 H63 10.6453 -6.3162 -0.8929 H 1 LYS 0.0312
156
+ 144 H64 8.7825 -4.3164 -0.3165 H 1 LYS 0.0269
157
+ 145 H65 8.5367 -4.6519 -2.0640 H 1 LYS 0.0269
158
+ 146 H66 11.2801 -4.1920 -0.8225 H 1 LYS 0.0317
159
+ 147 H67 10.2671 -2.8672 -1.4897 H 1 LYS 0.0317
160
+ 148 H68 10.3266 -3.8029 -3.6876 H 1 LYS 0.0813
161
+ 149 H69 11.0221 -5.3464 -3.0872 H 1 LYS 0.0813
162
+ 150 H70 12.6809 -3.9510 -4.1086 H 1 LYS 0.1994
163
+ 151 H71 13.0129 -4.1362 -2.5071 H 1 LYS 0.1994
164
+ 152 H72 12.3755 -2.7218 -3.0573 H 1 LYS 0.1994
165
+ 153 H73 6.0207 -9.9318 -0.1342 H 1 PRO 0.0802
166
+ 154 H74 4.5600 -9.7377 -1.9895 H 1 PRO 0.0313
167
+ 155 H75 5.8580 -9.1305 -3.0727 H 1 PRO 0.0313
168
+ 156 H76 4.3052 -7.6761 -0.9223 H 1 PRO 0.0287
169
+ 157 H77 4.7415 -7.1367 -2.5793 H 1 PRO 0.0287
170
+ 158 H78 6.8894 -6.5191 -1.9492 H 1 PRO 0.0524
171
+ 159 H79 6.1319 -6.3766 -0.3266 H 1 PRO 0.0524
172
+ 160 H80 7.6221 -11.4237 0.1569 H 1 ALA 0.1875
173
+ 161 H81 8.7693 -12.5527 -2.3328 H 1 ALA 0.0723
174
+ 162 H82 10.9715 -12.8466 -1.2405 H 1 ALA 0.0270
175
+ 163 H83 10.3772 -11.9349 0.1885 H 1 ALA 0.0270
176
+ 164 H84 10.5271 -11.1137 -1.4021 H 1 ALA 0.0270
177
+ @<TRIPOS>BOND
178
+ 1 1 2 1
179
+ 2 2 3 1
180
+ 3 2 5 1
181
+ 4 3 4 2
182
+ 5 3 6 am
183
+ 6 6 7 1
184
+ 7 6 12 1
185
+ 8 7 8 1
186
+ 9 7 10 1
187
+ 10 8 9 2
188
+ 11 8 13 am
189
+ 12 10 11 1
190
+ 13 11 12 1
191
+ 14 13 14 1
192
+ 15 14 15 1
193
+ 16 14 17 1
194
+ 17 15 16 2
195
+ 18 15 19 am
196
+ 19 17 18 1
197
+ 20 19 20 1
198
+ 21 20 21 1
199
+ 22 20 23 1
200
+ 23 21 22 2
201
+ 24 21 27 am
202
+ 25 23 24 1
203
+ 26 23 25 1
204
+ 27 24 26 1
205
+ 28 27 28 1
206
+ 29 28 29 1
207
+ 30 28 31 1
208
+ 31 29 30 2
209
+ 32 29 35 am
210
+ 33 31 32 1
211
+ 34 32 33 ar
212
+ 35 32 34 ar
213
+ 36 35 36 1
214
+ 37 36 37 1
215
+ 38 36 39 1
216
+ 39 37 38 2
217
+ 40 37 46 am
218
+ 41 39 40 1
219
+ 42 40 41 1
220
+ 43 41 42 1
221
+ 44 42 43 ar
222
+ 45 43 44 ar
223
+ 46 43 45 ar
224
+ 47 46 47 1
225
+ 48 47 48 1
226
+ 49 47 50 1
227
+ 50 48 49 2
228
+ 51 48 52 am
229
+ 52 50 51 1
230
+ 53 52 53 1
231
+ 54 53 54 1
232
+ 55 53 56 1
233
+ 56 54 55 2
234
+ 57 54 59 am
235
+ 58 56 57 1
236
+ 59 56 58 1
237
+ 60 59 60 1
238
+ 61 60 61 1
239
+ 62 60 63 1
240
+ 63 61 62 2
241
+ 64 61 68 am
242
+ 65 63 64 1
243
+ 66 64 65 1
244
+ 67 65 66 1
245
+ 68 66 67 1
246
+ 69 68 69 1
247
+ 70 68 74 1
248
+ 71 69 70 1
249
+ 72 69 72 1
250
+ 73 70 71 2
251
+ 74 70 75 am
252
+ 75 72 73 1
253
+ 76 73 74 1
254
+ 77 75 76 1
255
+ 78 76 77 1
256
+ 79 76 79 1
257
+ 80 77 78 ar
258
+ 81 77 80 ar
259
+ 82 1 81 1
260
+ 83 1 82 1
261
+ 84 1 83 1
262
+ 85 2 84 1
263
+ 86 5 85 1
264
+ 87 5 86 1
265
+ 88 5 87 1
266
+ 89 7 88 1
267
+ 90 10 89 1
268
+ 91 10 90 1
269
+ 92 11 91 1
270
+ 93 11 92 1
271
+ 94 12 93 1
272
+ 95 12 94 1
273
+ 96 13 95 1
274
+ 97 14 96 1
275
+ 98 17 97 1
276
+ 99 17 98 1
277
+ 100 18 99 1
278
+ 101 19 100 1
279
+ 102 20 101 1
280
+ 103 23 102 1
281
+ 104 24 103 1
282
+ 105 24 104 1
283
+ 106 25 105 1
284
+ 107 25 106 1
285
+ 108 25 107 1
286
+ 109 26 108 1
287
+ 110 26 109 1
288
+ 111 26 110 1
289
+ 112 27 111 1
290
+ 113 28 112 1
291
+ 114 31 113 1
292
+ 115 31 114 1
293
+ 116 35 115 1
294
+ 117 36 116 1
295
+ 118 39 117 1
296
+ 119 39 118 1
297
+ 120 40 119 1
298
+ 121 40 120 1
299
+ 122 41 121 1
300
+ 123 41 122 1
301
+ 124 42 123 1
302
+ 125 44 124 1
303
+ 126 44 125 1
304
+ 127 45 126 1
305
+ 128 45 127 1
306
+ 129 46 128 1
307
+ 130 47 129 1
308
+ 131 50 130 1
309
+ 132 50 131 1
310
+ 133 51 132 1
311
+ 134 52 133 1
312
+ 135 53 134 1
313
+ 136 56 135 1
314
+ 137 57 136 1
315
+ 138 58 137 1
316
+ 139 58 138 1
317
+ 140 58 139 1
318
+ 141 59 140 1
319
+ 142 60 141 1
320
+ 143 63 142 1
321
+ 144 63 143 1
322
+ 145 64 144 1
323
+ 146 64 145 1
324
+ 147 65 146 1
325
+ 148 65 147 1
326
+ 149 66 148 1
327
+ 150 66 149 1
328
+ 151 67 150 1
329
+ 152 67 151 1
330
+ 153 67 152 1
331
+ 154 69 153 1
332
+ 155 72 154 1
333
+ 156 72 155 1
334
+ 157 73 156 1
335
+ 158 73 157 1
336
+ 159 74 158 1
337
+ 160 74 159 1
338
+ 161 75 160 1
339
+ 162 76 161 1
340
+ 163 79 162 1
341
+ 164 79 163 1
342
+ 165 79 164 1
343
+ @<TRIPOS>SUBSTRUCTURE
344
+ 1 ALA 1
345
+
1h3h/1h3h_ligand.sdf ADDED
@@ -0,0 +1,337 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1h3h_ligand
2
+ -I-interpret-
3
+
4
+ 165166 0 0 0 0 0 0 0 0999 V2000
5
+ 5.0090 8.2170 13.4970 N 0 3 0 0 0
6
+ 5.6370 8.1090 12.1560 C 0 0 0 0 0
7
+ 5.8800 6.6490 11.7830 C 0 0 0 0 0
8
+ 6.8200 6.0240 12.2750 O 0 0 0 0 0
9
+ 6.9430 8.8860 12.1250 C 0 0 0 0 0
10
+ 5.0320 6.0810 10.9060 N 0 0 0 0 0
11
+ 5.1590 4.6860 10.4720 C 0 0 0 0 0
12
+ 6.4230 4.4480 9.6530 C 0 0 0 0 0
13
+ 6.6520 5.1130 8.6430 O 0 0 0 0 0
14
+ 3.9140 4.4540 9.6040 C 0 0 0 0 0
15
+ 2.9990 5.5930 9.9040 C 0 0 0 0 0
16
+ 3.8850 6.7460 10.2700 C 0 0 0 0 0
17
+ 7.2390 3.4960 10.0940 N 0 0 0 0 0
18
+ 8.4780 3.1710 9.3980 C 0 0 0 0 0
19
+ 8.3630 1.8390 8.6760 C 0 0 0 0 0
20
+ 8.0770 0.8080 9.2850 O 0 0 0 0 0
21
+ 9.6490 3.1370 10.3790 C 0 0 0 0 0
22
+ 10.5690 4.1800 10.1110 O 0 0 0 0 0
23
+ 8.5820 1.8750 7.3690 N 0 0 0 0 0
24
+ 8.4990 0.6790 6.5500 C 0 0 0 0 0
25
+ 9.8570 0.3250 5.9470 C 0 0 0 0 0
26
+ 10.5840 1.1940 5.4630 O 0 0 0 0 0
27
+ 7.4390 0.8510 5.4350 C 0 0 0 0 0
28
+ 6.2620 -0.0940 5.6890 C 0 0 0 0 0
29
+ 8.0350 0.6270 4.0490 C 0 0 0 0 0
30
+ 6.5410 -1.5420 5.3380 C 0 0 0 0 0
31
+ 10.1860 -0.9610 5.9820 N 0 0 0 0 0
32
+ 11.4490 -1.4490 5.4400 C 0 0 0 0 0
33
+ 11.2110 -2.2380 4.1570 C 0 0 0 0 0
34
+ 10.4270 -3.1860 4.1370 O 0 0 0 0 0
35
+ 12.1670 -2.3250 6.4690 C 0 0 0 0 0
36
+ 11.6790 -2.0770 7.8830 C 0 0 0 0 0
37
+ 11.7370 -0.9140 8.3360 O 0 0 0 0 0
38
+ 11.2390 -3.0450 8.5370 O 0 0 0 0 0
39
+ 11.8860 -1.8370 3.0860 N 0 0 0 0 0
40
+ 11.7430 -2.5030 1.7950 C 0 0 0 0 0
41
+ 12.4600 -3.8500 1.7840 C 0 0 0 0 0
42
+ 12.3720 -4.6020 0.8130 O 0 0 0 0 0
43
+ 12.2880 -1.6120 0.6770 C 0 0 0 0 0
44
+ 11.8740 -0.1540 0.8050 C 0 0 0 0 0
45
+ 11.9330 0.5630 -0.5350 C 0 0 0 0 0
46
+ 13.1160 0.1910 -1.3060 N 0 0 0 0 0
47
+ 14.3510 0.5770 -0.9990 C 0 0 0 0 0
48
+ 14.5670 1.3440 0.0630 N 0 0 0 0 0
49
+ 15.3730 0.1970 -1.7520 N 0 0 0 0 0
50
+ 13.1760 -4.1460 2.8640 N 0 0 0 0 0
51
+ 13.9140 -5.4000 2.9730 C 0 0 0 0 0
52
+ 12.9820 -6.5750 3.2640 C 0 0 0 0 0
53
+ 13.4360 -7.7060 3.4390 O 0 0 0 0 0
54
+ 14.9760 -5.2950 4.0680 C 0 0 0 0 0
55
+ 14.3900 -4.9740 5.3180 O 0 0 0 0 0
56
+ 11.6810 -6.3040 3.3170 N 0 0 0 0 0
57
+ 10.6960 -7.3460 3.5890 C 0 0 0 0 0
58
+ 9.5710 -7.3340 2.5540 C 0 0 0 0 0
59
+ 8.4510 -7.7650 2.8330 O 0 0 0 0 0
60
+ 10.0980 -7.1950 5.0020 C 0 0 0 0 0
61
+ 9.2050 -8.2820 5.2780 O 0 0 0 0 0
62
+ 9.3570 -5.8750 5.1400 C 0 0 0 0 0
63
+ 9.8790 -6.8420 1.3570 N 0 0 0 0 0
64
+ 8.9010 -6.7750 0.2740 C 0 0 0 0 0
65
+ 8.3200 -8.1590 -0.0240 C 0 0 0 0 0
66
+ 8.9150 -9.1740 0.3390 O 0 0 0 0 0
67
+ 9.5550 -6.2040 -0.9860 C 0 0 0 0 0
68
+ 9.2420 -4.7350 -1.2240 C 0 0 0 0 0
69
+ 10.4970 -3.9410 -1.5530 C 0 0 0 0 0
70
+ 11.0070 -4.2550 -2.9510 C 0 0 0 0 0
71
+ 12.3800 -3.7230 -3.1740 N 0 3 0 0 0
72
+ 7.1430 -8.2210 -0.6870 N 0 0 0 0 0
73
+ 6.4930 -9.4920 -1.0250 C 0 0 0 0 0
74
+ 7.4610 -10.5030 -1.6270 C 0 0 0 0 0
75
+ 7.7820 -10.4430 -2.8140 O 0 0 0 0 0
76
+ 5.4430 -9.0850 -2.0550 C 0 0 0 0 0
77
+ 5.0910 -7.6850 -1.6920 C 0 0 0 0 0
78
+ 6.3540 -7.0630 -1.1570 C 0 0 0 0 0
79
+ 7.9220 -11.4310 -0.7970 N 0 0 0 0 0
80
+ 8.8530 -12.4590 -1.2400 C 0 0 0 0 0
81
+ 8.5150 -13.8090 -0.6170 C 0 0 0 0 0
82
+ 7.6000 -13.8540 0.2320 O 0 0 0 0 0
83
+ 10.2810 -12.0610 -0.9000 C 0 0 0 0 0
84
+ 9.1680 -14.8090 -0.9810 O 0 0 0 0 0
85
+ 4.1345 7.6920 13.5049 H 0 0 0 0 0
86
+ 5.6424 7.8353 14.1995 H 0 0 0 0 0
87
+ 4.8202 9.1976 13.7047 H 0 0 0 0 0
88
+ 4.9532 8.5369 11.4229 H 0 0 0 0 0
89
+ 7.6420 8.4478 12.8374 H 0 0 0 0 0
90
+ 7.3678 8.8403 11.1222 H 0 0 0 0 0
91
+ 6.7525 9.9252 12.3933 H 0 0 0 0 0
92
+ 5.2312 4.0073 11.3219 H 0 0 0 0 0
93
+ 3.4448 3.4960 9.8278 H 0 0 0 0 0
94
+ 4.1680 4.4149 8.5447 H 0 0 0 0 0
95
+ 2.3139 5.3472 10.7154 H 0 0 0 0 0
96
+ 2.3713 5.8331 9.0458 H 0 0 0 0 0
97
+ 4.1682 7.3547 9.4113 H 0 0 0 0 0
98
+ 3.3957 7.4684 10.9233 H 0 0 0 0 0
99
+ 6.9925 2.9808 10.9391 H 0 0 0 0 0
100
+ 8.6612 3.9488 8.6567 H 0 0 0 0 0
101
+ 10.1641 2.1821 10.2744 H 0 0 0 0 0
102
+ 9.2613 3.2650 11.3896 H 0 0 0 0 0
103
+ 11.2930 4.1360 10.7399 H 0 0 0 0 0
104
+ 8.8145 2.7648 6.9279 H 0 0 0 0 0
105
+ 8.1928 -0.1444 7.1952 H 0 0 0 0 0
106
+ 7.0789 1.8794 5.4614 H 0 0 0 0 0
107
+ 5.4401 0.2381 5.0547 H 0 0 0 0 0
108
+ 6.0451 -0.0579 6.7566 H 0 0 0 0 0
109
+ 8.8338 1.3485 3.8775 H 0 0 0 0 0
110
+ 8.4374 -0.3841 3.9870 H 0 0 0 0 0
111
+ 7.2582 0.7571 3.2955 H 0 0 0 0 0
112
+ 6.7892 -1.6165 4.2793 H 0 0 0 0 0
113
+ 7.3778 -1.9045 5.9351 H 0 0 0 0 0
114
+ 5.6559 -2.1425 5.5482 H 0 0 0 0 0
115
+ 9.5364 -1.6270 6.4002 H 0 0 0 0 0
116
+ 12.0783 -0.5894 5.2093 H 0 0 0 0 0
117
+ 13.2296 -2.0847 6.4327 H 0 0 0 0 0
118
+ 11.9667 -3.3675 6.2218 H 0 0 0 0 0
119
+ 12.1059 -0.3301 7.6692 H 0 0 0 0 0
120
+ 12.5209 -1.0429 3.1676 H 0 0 0 0 0
121
+ 10.6811 -2.6822 1.6266 H 0 0 0 0 0
122
+ 11.8849 -1.9851 -0.2645 H 0 0 0 0 0
123
+ 13.3761 -1.6490 0.7303 H 0 0 0 0 0
124
+ 12.5612 0.3407 1.4914 H 0 0 0 0 0
125
+ 10.8478 -0.1177 1.1707 H 0 0 0 0 0
126
+ 11.9747 1.6355 -0.3450 H 0 0 0 0 0
127
+ 11.0506 0.2820 -1.1099 H 0 0 0 0 0
128
+ 12.9876 -0.3993 -2.1279 H 0 0 0 0 0
129
+ 15.5157 1.6376 0.2956 H 0 0 0 0 0
130
+ 13.7842 1.6396 0.6463 H 0 0 0 0 0
131
+ 15.2132 -0.3927 -2.5688 H 0 0 0 0 0
132
+ 13.2104 -3.4800 3.6358 H 0 0 0 0 0
133
+ 14.3994 -5.5832 2.0144 H 0 0 0 0 0
134
+ 15.6778 -4.5056 3.7988 H 0 0 0 0 0
135
+ 15.4820 -6.2564 4.1566 H 0 0 0 0 0
136
+ 15.0767 -4.9143 5.9862 H 0 0 0 0 0
137
+ 11.3645 -5.3465 3.1641 H 0 0 0 0 0
138
+ 11.2187 -8.3005 3.5272 H 0 0 0 0 0
139
+ 10.9177 -7.2089 5.7203 H 0 0 0 0 0
140
+ 8.8389 -8.1780 6.1593 H 0 0 0 0 0
141
+ 10.0484 -5.0514 4.9619 H 0 0 0 0 0
142
+ 8.5479 -5.8361 4.4107 H 0 0 0 0 0
143
+ 8.9453 -5.7944 6.1460 H 0 0 0 0 0
144
+ 10.8260 -6.5015 1.1905 H 0 0 0 0 0
145
+ 8.0877 -6.1206 0.5879 H 0 0 0 0 0
146
+ 9.1659 -6.7626 -1.8373 H 0 0 0 0 0
147
+ 10.6343 -6.2916 -0.8617 H 0 0 0 0 0
148
+ 8.8036 -4.3246 -0.3143 H 0 0 0 0 0
149
+ 8.5568 -4.6614 -2.0685 H 0 0 0 0 0
150
+ 11.2723 -4.2088 -0.8351 H 0 0 0 0 0
151
+ 10.2555 -2.8792 -1.5047 H 0 0 0 0 0
152
+ 10.3376 -3.7862 -3.6722 H 0 0 0 0 0
153
+ 11.0370 -5.3382 -3.0685 H 0 0 0 0 0
154
+ 12.6834 -3.9542 -4.1200 H 0 0 0 0 0
155
+ 12.3742 -2.7099 -3.0556 H 0 0 0 0 0
156
+ 13.0194 -4.1418 -2.4986 H 0 0 0 0 0
157
+ 6.0831 -9.9850 -0.1435 H 0 0 0 0 0
158
+ 4.5745 -9.7434 -2.0363 H 0 0 0 0 0
159
+ 5.8193 -9.1611 -3.0752 H 0 0 0 0 0
160
+ 4.2936 -7.6590 -0.9494 H 0 0 0 0 0
161
+ 4.7166 -7.1360 -2.5560 H 0 0 0 0 0
162
+ 6.8816 -6.4789 -1.9110 H 0 0 0 0 0
163
+ 6.1586 -6.3429 -0.3624 H 0 0 0 0 0
164
+ 7.6161 -11.4236 0.1760 H 0 0 0 0 0
165
+ 8.7631 -12.5542 -2.3221 H 0 0 0 0 0
166
+ 7.2379 -12.9738 0.3575 H 0 0 0 0 0
167
+ 10.5236 -11.1223 -1.3981 H 0 0 0 0 0
168
+ 10.3750 -11.9363 0.1788 H 0 0 0 0 0
169
+ 10.9642 -12.8402 -1.2379 H 0 0 0 0 0
170
+ 1 2 1 0 0 0
171
+ 2 3 1 0 0 0
172
+ 2 5 1 0 0 0
173
+ 3 4 2 0 0 0
174
+ 3 6 1 0 0 0
175
+ 6 7 1 0 0 0
176
+ 6 12 1 0 0 0
177
+ 7 8 1 0 0 0
178
+ 7 10 1 0 0 0
179
+ 8 9 2 0 0 0
180
+ 8 13 1 0 0 0
181
+ 10 11 1 0 0 0
182
+ 11 12 1 0 0 0
183
+ 13 14 1 0 0 0
184
+ 14 15 1 0 0 0
185
+ 14 17 1 0 0 0
186
+ 15 16 2 0 0 0
187
+ 15 19 1 0 0 0
188
+ 17 18 1 0 0 0
189
+ 19 20 1 0 0 0
190
+ 20 21 1 0 0 0
191
+ 20 23 1 0 0 0
192
+ 21 22 2 0 0 0
193
+ 21 27 1 0 0 0
194
+ 23 24 1 0 0 0
195
+ 23 25 1 0 0 0
196
+ 24 26 1 0 0 0
197
+ 27 28 1 0 0 0
198
+ 28 29 1 0 0 0
199
+ 28 31 1 0 0 0
200
+ 29 30 2 0 0 0
201
+ 29 35 1 0 0 0
202
+ 31 32 1 0 0 0
203
+ 32 33 1 0 0 0
204
+ 32 34 2 0 0 0
205
+ 35 36 1 0 0 0
206
+ 36 37 1 0 0 0
207
+ 36 39 1 0 0 0
208
+ 37 38 2 0 0 0
209
+ 37 46 1 0 0 0
210
+ 39 40 1 0 0 0
211
+ 40 41 1 0 0 0
212
+ 41 42 1 0 0 0
213
+ 42 43 1 0 0 0
214
+ 43 44 1 0 0 0
215
+ 43 45 2 0 0 0
216
+ 46 47 1 0 0 0
217
+ 47 48 1 0 0 0
218
+ 47 50 1 0 0 0
219
+ 48 49 2 0 0 0
220
+ 48 52 1 0 0 0
221
+ 50 51 1 0 0 0
222
+ 52 53 1 0 0 0
223
+ 53 54 1 0 0 0
224
+ 53 56 1 0 0 0
225
+ 54 55 2 0 0 0
226
+ 54 59 1 0 0 0
227
+ 56 57 1 0 0 0
228
+ 56 58 1 0 0 0
229
+ 59 60 1 0 0 0
230
+ 60 61 1 0 0 0
231
+ 60 63 1 0 0 0
232
+ 61 62 2 0 0 0
233
+ 61 68 1 0 0 0
234
+ 63 64 1 0 0 0
235
+ 64 65 1 0 0 0
236
+ 65 66 1 0 0 0
237
+ 66 67 1 0 0 0
238
+ 68 69 1 0 0 0
239
+ 68 74 1 0 0 0
240
+ 69 70 1 0 0 0
241
+ 69 72 1 0 0 0
242
+ 70 71 2 0 0 0
243
+ 70 75 1 0 0 0
244
+ 72 73 1 0 0 0
245
+ 73 74 1 0 0 0
246
+ 75 76 1 0 0 0
247
+ 76 77 1 0 0 0
248
+ 76 79 1 0 0 0
249
+ 77 78 1 0 0 0
250
+ 77 80 2 0 0 0
251
+ 1 81 1 0 0 0
252
+ 1 82 1 0 0 0
253
+ 1 83 1 0 0 0
254
+ 2 84 1 0 0 0
255
+ 5 85 1 0 0 0
256
+ 5 86 1 0 0 0
257
+ 5 87 1 0 0 0
258
+ 7 88 1 0 0 0
259
+ 10 89 1 0 0 0
260
+ 10 90 1 0 0 0
261
+ 11 91 1 0 0 0
262
+ 11 92 1 0 0 0
263
+ 12 93 1 0 0 0
264
+ 12 94 1 0 0 0
265
+ 13 95 1 0 0 0
266
+ 14 96 1 0 0 0
267
+ 17 97 1 0 0 0
268
+ 17 98 1 0 0 0
269
+ 18 99 1 0 0 0
270
+ 19100 1 0 0 0
271
+ 20101 1 0 0 0
272
+ 23102 1 0 0 0
273
+ 24103 1 0 0 0
274
+ 24104 1 0 0 0
275
+ 25105 1 0 0 0
276
+ 25106 1 0 0 0
277
+ 25107 1 0 0 0
278
+ 26108 1 0 0 0
279
+ 26109 1 0 0 0
280
+ 26110 1 0 0 0
281
+ 27111 1 0 0 0
282
+ 28112 1 0 0 0
283
+ 31113 1 0 0 0
284
+ 31114 1 0 0 0
285
+ 33115 1 0 0 0
286
+ 35116 1 0 0 0
287
+ 36117 1 0 0 0
288
+ 39118 1 0 0 0
289
+ 39119 1 0 0 0
290
+ 40120 1 0 0 0
291
+ 40121 1 0 0 0
292
+ 41122 1 0 0 0
293
+ 41123 1 0 0 0
294
+ 42124 1 0 0 0
295
+ 44125 1 0 0 0
296
+ 44126 1 0 0 0
297
+ 45127 1 0 0 0
298
+ 46128 1 0 0 0
299
+ 47129 1 0 0 0
300
+ 50130 1 0 0 0
301
+ 50131 1 0 0 0
302
+ 51132 1 0 0 0
303
+ 52133 1 0 0 0
304
+ 53134 1 0 0 0
305
+ 56135 1 0 0 0
306
+ 57136 1 0 0 0
307
+ 58137 1 0 0 0
308
+ 58138 1 0 0 0
309
+ 58139 1 0 0 0
310
+ 59140 1 0 0 0
311
+ 60141 1 0 0 0
312
+ 63142 1 0 0 0
313
+ 63143 1 0 0 0
314
+ 64144 1 0 0 0
315
+ 64145 1 0 0 0
316
+ 65146 1 0 0 0
317
+ 65147 1 0 0 0
318
+ 66148 1 0 0 0
319
+ 66149 1 0 0 0
320
+ 67150 1 0 0 0
321
+ 67151 1 0 0 0
322
+ 67152 1 0 0 0
323
+ 69153 1 0 0 0
324
+ 72154 1 0 0 0
325
+ 72155 1 0 0 0
326
+ 73156 1 0 0 0
327
+ 73157 1 0 0 0
328
+ 74158 1 0 0 0
329
+ 74159 1 0 0 0
330
+ 75160 1 0 0 0
331
+ 76161 1 0 0 0
332
+ 78162 1 0 0 0
333
+ 79163 1 0 0 0
334
+ 79164 1 0 0 0
335
+ 79165 1 0 0 0
336
+ M END
337
+ $$$$
1h3h/1h3h_protein_esmfold_aligned_tr_fix.pdb ADDED
@@ -0,0 +1,494 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-20
2
+ ATOM 1 N GLY A 1 -11.663 -11.383 6.814 1.00 0.00 N
3
+ ATOM 2 CA GLY A 1 -12.297 -10.600 5.766 1.00 0.00 C
4
+ ATOM 3 C GLY A 1 -11.314 -9.770 4.963 1.00 0.00 C
5
+ ATOM 4 O GLY A 1 -10.297 -9.318 5.494 1.00 0.00 O
6
+ ATOM 5 N ARG A 2 -11.044 -10.205 3.632 1.00 0.00 N
7
+ ATOM 6 CA ARG A 2 -9.964 -9.617 2.847 1.00 0.00 C
8
+ ATOM 7 C ARG A 2 -10.080 -8.096 2.809 1.00 0.00 C
9
+ ATOM 8 CB ARG A 2 -9.966 -10.179 1.423 1.00 0.00 C
10
+ ATOM 9 O ARG A 2 -11.184 -7.555 2.720 1.00 0.00 O
11
+ ATOM 10 CG ARG A 2 -9.310 -11.544 1.299 1.00 0.00 C
12
+ ATOM 11 CD ARG A 2 -9.275 -12.024 -0.145 1.00 0.00 C
13
+ ATOM 12 NE ARG A 2 -8.741 -13.379 -0.251 1.00 0.00 N
14
+ ATOM 13 NH1 ARG A 2 -9.015 -13.530 -2.539 1.00 0.00 N
15
+ ATOM 14 NH2 ARG A 2 -8.128 -15.289 -1.367 1.00 0.00 N
16
+ ATOM 15 CZ ARG A 2 -8.629 -14.063 -1.386 1.00 0.00 C
17
+ ATOM 16 N VAL A 3 -9.116 -7.412 3.394 1.00 0.00 N
18
+ ATOM 17 CA VAL A 3 -9.052 -5.968 3.203 1.00 0.00 C
19
+ ATOM 18 C VAL A 3 -9.139 -5.638 1.714 1.00 0.00 C
20
+ ATOM 19 CB VAL A 3 -7.759 -5.372 3.806 1.00 0.00 C
21
+ ATOM 20 O VAL A 3 -8.368 -6.165 0.909 1.00 0.00 O
22
+ ATOM 21 CG1 VAL A 3 -7.707 -3.861 3.588 1.00 0.00 C
23
+ ATOM 22 CG2 VAL A 3 -7.664 -5.704 5.294 1.00 0.00 C
24
+ ATOM 23 N ARG A 4 -10.291 -5.045 1.250 1.00 0.00 N
25
+ ATOM 24 CA ARG A 4 -10.402 -4.657 -0.152 1.00 0.00 C
26
+ ATOM 25 C ARG A 4 -9.840 -3.257 -0.380 1.00 0.00 C
27
+ ATOM 26 CB ARG A 4 -11.860 -4.718 -0.614 1.00 0.00 C
28
+ ATOM 27 O ARG A 4 -9.200 -2.998 -1.401 1.00 0.00 O
29
+ ATOM 28 CG ARG A 4 -12.044 -4.480 -2.104 1.00 0.00 C
30
+ ATOM 29 CD ARG A 4 -13.480 -4.739 -2.542 1.00 0.00 C
31
+ ATOM 30 NE ARG A 4 -13.667 -4.460 -3.964 1.00 0.00 N
32
+ ATOM 31 NH1 ARG A 4 -15.841 -5.239 -4.040 1.00 0.00 N
33
+ ATOM 32 NH2 ARG A 4 -14.847 -4.411 -5.933 1.00 0.00 N
34
+ ATOM 33 CZ ARG A 4 -14.785 -4.704 -4.643 1.00 0.00 C
35
+ ATOM 34 N TRP A 5 -9.973 -2.442 0.676 1.00 0.00 N
36
+ ATOM 35 CA TRP A 5 -9.590 -1.043 0.509 1.00 0.00 C
37
+ ATOM 36 C TRP A 5 -8.870 -0.525 1.750 1.00 0.00 C
38
+ ATOM 37 CB TRP A 5 -10.822 -0.179 0.220 1.00 0.00 C
39
+ ATOM 38 O TRP A 5 -9.163 -0.951 2.870 1.00 0.00 O
40
+ ATOM 39 CG TRP A 5 -11.565 -0.575 -1.020 1.00 0.00 C
41
+ ATOM 40 CD1 TRP A 5 -12.691 -1.346 -1.095 1.00 0.00 C
42
+ ATOM 41 CD2 TRP A 5 -11.231 -0.220 -2.366 1.00 0.00 C
43
+ ATOM 42 CE2 TRP A 5 -12.200 -0.813 -3.206 1.00 0.00 C
44
+ ATOM 43 CE3 TRP A 5 -10.207 0.542 -2.943 1.00 0.00 C
45
+ ATOM 44 NE1 TRP A 5 -13.079 -1.493 -2.406 1.00 0.00 N
46
+ ATOM 45 CH2 TRP A 5 -11.160 0.085 -5.133 1.00 0.00 C
47
+ ATOM 46 CZ2 TRP A 5 -12.173 -0.666 -4.595 1.00 0.00 C
48
+ ATOM 47 CZ3 TRP A 5 -10.181 0.687 -4.325 1.00 0.00 C
49
+ ATOM 48 N ALA A 6 -7.937 0.347 1.520 1.00 0.00 N
50
+ ATOM 49 CA ALA A 6 -7.216 1.013 2.601 1.00 0.00 C
51
+ ATOM 50 C ALA A 6 -6.954 2.478 2.266 1.00 0.00 C
52
+ ATOM 51 CB ALA A 6 -5.899 0.292 2.885 1.00 0.00 C
53
+ ATOM 52 O ALA A 6 -6.712 2.824 1.107 1.00 0.00 O
54
+ ATOM 53 N ARG A 7 -7.091 3.365 3.349 1.00 0.00 N
55
+ ATOM 54 CA ARG A 7 -6.800 4.785 3.185 1.00 0.00 C
56
+ ATOM 55 C ARG A 7 -5.362 5.100 3.585 1.00 0.00 C
57
+ ATOM 56 CB ARG A 7 -7.771 5.632 4.012 1.00 0.00 C
58
+ ATOM 57 O ARG A 7 -4.903 4.683 4.651 1.00 0.00 O
59
+ ATOM 58 CG ARG A 7 -7.632 7.128 3.783 1.00 0.00 C
60
+ ATOM 59 CD ARG A 7 -8.695 7.915 4.536 1.00 0.00 C
61
+ ATOM 60 NE ARG A 7 -10.035 7.633 4.029 1.00 0.00 N
62
+ ATOM 61 NH1 ARG A 7 -9.966 9.230 2.362 1.00 0.00 N
63
+ ATOM 62 NH2 ARG A 7 -11.832 7.927 2.630 1.00 0.00 N
64
+ ATOM 63 CZ ARG A 7 -10.608 8.264 3.009 1.00 0.00 C
65
+ ATOM 64 N ALA A 8 -4.684 5.803 2.689 1.00 0.00 N
66
+ ATOM 65 CA ALA A 8 -3.307 6.189 2.987 1.00 0.00 C
67
+ ATOM 66 C ALA A 8 -3.251 7.153 4.169 1.00 0.00 C
68
+ ATOM 67 CB ALA A 8 -2.652 6.818 1.759 1.00 0.00 C
69
+ ATOM 68 O ALA A 8 -3.963 8.159 4.190 1.00 0.00 O
70
+ ATOM 69 N LEU A 9 -2.388 6.807 5.208 1.00 0.00 N
71
+ ATOM 70 CA LEU A 9 -2.161 7.652 6.376 1.00 0.00 C
72
+ ATOM 71 C LEU A 9 -1.021 8.633 6.122 1.00 0.00 C
73
+ ATOM 72 CB LEU A 9 -1.848 6.795 7.606 1.00 0.00 C
74
+ ATOM 73 O LEU A 9 -0.989 9.718 6.706 1.00 0.00 O
75
+ ATOM 74 CG LEU A 9 -2.960 5.856 8.078 1.00 0.00 C
76
+ ATOM 75 CD1 LEU A 9 -2.456 4.966 9.209 1.00 0.00 C
77
+ ATOM 76 CD2 LEU A 9 -4.181 6.653 8.522 1.00 0.00 C
78
+ ATOM 77 N TYR A 10 -0.108 8.196 5.338 1.00 0.00 N
79
+ ATOM 78 CA TYR A 10 1.091 8.955 5.002 1.00 0.00 C
80
+ ATOM 79 C TYR A 10 1.341 8.947 3.499 1.00 0.00 C
81
+ ATOM 80 CB TYR A 10 2.310 8.386 5.737 1.00 0.00 C
82
+ ATOM 81 O TYR A 10 0.877 8.049 2.792 1.00 0.00 O
83
+ ATOM 82 CG TYR A 10 2.107 8.238 7.224 1.00 0.00 C
84
+ ATOM 83 CD1 TYR A 10 2.097 9.352 8.060 1.00 0.00 C
85
+ ATOM 84 CD2 TYR A 10 1.926 6.984 7.798 1.00 0.00 C
86
+ ATOM 85 CE1 TYR A 10 1.912 9.220 9.433 1.00 0.00 C
87
+ ATOM 86 CE2 TYR A 10 1.740 6.840 9.169 1.00 0.00 C
88
+ ATOM 87 OH TYR A 10 1.552 7.825 11.335 1.00 0.00 O
89
+ ATOM 88 CZ TYR A 10 1.735 7.962 9.977 1.00 0.00 C
90
+ ATOM 89 N ASP A 11 2.068 9.973 3.020 1.00 0.00 N
91
+ ATOM 90 CA ASP A 11 2.622 9.890 1.672 1.00 0.00 C
92
+ ATOM 91 C ASP A 11 3.645 8.761 1.568 1.00 0.00 C
93
+ ATOM 92 CB ASP A 11 3.265 11.220 1.273 1.00 0.00 C
94
+ ATOM 93 O ASP A 11 4.400 8.511 2.510 1.00 0.00 O
95
+ ATOM 94 CG ASP A 11 2.257 12.349 1.143 1.00 0.00 C
96
+ ATOM 95 OD1 ASP A 11 1.036 12.089 1.218 1.00 0.00 O
97
+ ATOM 96 OD2 ASP A 11 2.688 13.508 0.960 1.00 0.00 O
98
+ ATOM 97 N PHE A 12 3.611 8.061 0.451 1.00 0.00 N
99
+ ATOM 98 CA PHE A 12 4.652 7.088 0.139 1.00 0.00 C
100
+ ATOM 99 C PHE A 12 5.231 7.341 -1.248 1.00 0.00 C
101
+ ATOM 100 CB PHE A 12 4.099 5.661 0.225 1.00 0.00 C
102
+ ATOM 101 O PHE A 12 4.518 7.248 -2.250 1.00 0.00 O
103
+ ATOM 102 CG PHE A 12 5.118 4.596 -0.075 1.00 0.00 C
104
+ ATOM 103 CD1 PHE A 12 6.213 4.406 0.759 1.00 0.00 C
105
+ ATOM 104 CD2 PHE A 12 4.981 3.783 -1.193 1.00 0.00 C
106
+ ATOM 105 CE1 PHE A 12 7.157 3.421 0.484 1.00 0.00 C
107
+ ATOM 106 CE2 PHE A 12 5.922 2.796 -1.475 1.00 0.00 C
108
+ ATOM 107 CZ PHE A 12 7.009 2.618 -0.636 1.00 0.00 C
109
+ ATOM 108 N GLU A 13 6.517 7.680 -1.266 1.00 0.00 N
110
+ ATOM 109 CA GLU A 13 7.203 7.895 -2.536 1.00 0.00 C
111
+ ATOM 110 C GLU A 13 7.796 6.593 -3.071 1.00 0.00 C
112
+ ATOM 111 CB GLU A 13 8.303 8.948 -2.381 1.00 0.00 C
113
+ ATOM 112 O GLU A 13 8.638 5.974 -2.417 1.00 0.00 O
114
+ ATOM 113 CG GLU A 13 8.972 9.336 -3.691 1.00 0.00 C
115
+ ATOM 114 CD GLU A 13 9.963 10.480 -3.544 1.00 0.00 C
116
+ ATOM 115 OE1 GLU A 13 10.364 10.791 -2.400 1.00 0.00 O
117
+ ATOM 116 OE2 GLU A 13 10.341 11.070 -4.581 1.00 0.00 O
118
+ ATOM 117 N ALA A 14 7.302 6.148 -4.257 1.00 0.00 N
119
+ ATOM 118 CA ALA A 14 7.849 4.966 -4.919 1.00 0.00 C
120
+ ATOM 119 C ALA A 14 9.258 5.233 -5.439 1.00 0.00 C
121
+ ATOM 120 CB ALA A 14 6.937 4.526 -6.062 1.00 0.00 C
122
+ ATOM 121 O ALA A 14 9.466 6.133 -6.257 1.00 0.00 O
123
+ ATOM 122 N LEU A 15 10.247 4.448 -4.859 1.00 0.00 N
124
+ ATOM 123 CA LEU A 15 11.636 4.620 -5.273 1.00 0.00 C
125
+ ATOM 124 C LEU A 15 12.054 3.520 -6.243 1.00 0.00 C
126
+ ATOM 125 CB LEU A 15 12.562 4.622 -4.054 1.00 0.00 C
127
+ ATOM 126 O LEU A 15 13.046 3.663 -6.961 1.00 0.00 O
128
+ ATOM 127 CG LEU A 15 12.306 5.709 -3.009 1.00 0.00 C
129
+ ATOM 128 CD1 LEU A 15 13.336 5.620 -1.888 1.00 0.00 C
130
+ ATOM 129 CD2 LEU A 15 12.331 7.089 -3.657 1.00 0.00 C
131
+ ATOM 130 N GLU A 16 11.306 2.478 -6.227 1.00 0.00 N
132
+ ATOM 131 CA GLU A 16 11.567 1.344 -7.110 1.00 0.00 C
133
+ ATOM 132 C GLU A 16 10.407 1.116 -8.073 1.00 0.00 C
134
+ ATOM 133 CB GLU A 16 11.831 0.077 -6.293 1.00 0.00 C
135
+ ATOM 134 O GLU A 16 9.274 1.516 -7.796 1.00 0.00 O
136
+ ATOM 135 CG GLU A 16 12.970 0.213 -5.294 1.00 0.00 C
137
+ ATOM 136 CD GLU A 16 14.341 0.251 -5.948 1.00 0.00 C
138
+ ATOM 137 OE1 GLU A 16 14.495 -0.288 -7.067 1.00 0.00 O
139
+ ATOM 138 OE2 GLU A 16 15.271 0.823 -5.336 1.00 0.00 O
140
+ ATOM 139 N GLU A 17 10.717 0.502 -9.153 1.00 0.00 N
141
+ ATOM 140 CA GLU A 17 9.725 0.290 -10.202 1.00 0.00 C
142
+ ATOM 141 C GLU A 17 8.543 -0.526 -9.687 1.00 0.00 C
143
+ ATOM 142 CB GLU A 17 10.358 -0.405 -11.409 1.00 0.00 C
144
+ ATOM 143 O GLU A 17 7.411 -0.342 -10.140 1.00 0.00 O
145
+ ATOM 144 CG GLU A 17 9.449 -0.473 -12.627 1.00 0.00 C
146
+ ATOM 145 CD GLU A 17 10.096 -1.155 -13.822 1.00 0.00 C
147
+ ATOM 146 OE1 GLU A 17 11.259 -1.603 -13.708 1.00 0.00 O
148
+ ATOM 147 OE2 GLU A 17 9.435 -1.239 -14.881 1.00 0.00 O
149
+ ATOM 148 N ASP A 18 8.710 -1.374 -8.760 1.00 0.00 N
150
+ ATOM 149 CA ASP A 18 7.647 -2.272 -8.320 1.00 0.00 C
151
+ ATOM 150 C ASP A 18 6.905 -1.694 -7.116 1.00 0.00 C
152
+ ATOM 151 CB ASP A 18 8.215 -3.650 -7.976 1.00 0.00 C
153
+ ATOM 152 O ASP A 18 6.128 -2.397 -6.465 1.00 0.00 O
154
+ ATOM 153 CG ASP A 18 9.212 -3.612 -6.831 1.00 0.00 C
155
+ ATOM 154 OD1 ASP A 18 9.582 -2.506 -6.382 1.00 0.00 O
156
+ ATOM 155 OD2 ASP A 18 9.633 -4.697 -6.376 1.00 0.00 O
157
+ ATOM 156 N GLU A 19 7.241 -0.407 -6.744 1.00 0.00 N
158
+ ATOM 157 CA GLU A 19 6.576 0.239 -5.617 1.00 0.00 C
159
+ ATOM 158 C GLU A 19 5.393 1.083 -6.083 1.00 0.00 C
160
+ ATOM 159 CB GLU A 19 7.565 1.107 -4.834 1.00 0.00 C
161
+ ATOM 160 O GLU A 19 5.409 1.625 -7.190 1.00 0.00 O
162
+ ATOM 161 CG GLU A 19 8.620 0.310 -4.081 1.00 0.00 C
163
+ ATOM 162 CD GLU A 19 9.626 1.185 -3.350 1.00 0.00 C
164
+ ATOM 163 OE1 GLU A 19 9.621 2.419 -3.560 1.00 0.00 O
165
+ ATOM 164 OE2 GLU A 19 10.424 0.632 -2.561 1.00 0.00 O
166
+ ATOM 165 N LEU A 20 4.352 1.150 -5.290 1.00 0.00 N
167
+ ATOM 166 CA LEU A 20 3.153 1.951 -5.510 1.00 0.00 C
168
+ ATOM 167 C LEU A 20 3.175 3.212 -4.653 1.00 0.00 C
169
+ ATOM 168 CB LEU A 20 1.897 1.131 -5.203 1.00 0.00 C
170
+ ATOM 169 O LEU A 20 3.090 3.133 -3.426 1.00 0.00 O
171
+ ATOM 170 CG LEU A 20 0.557 1.834 -5.422 1.00 0.00 C
172
+ ATOM 171 CD1 LEU A 20 0.347 2.123 -6.905 1.00 0.00 C
173
+ ATOM 172 CD2 LEU A 20 -0.587 0.992 -4.870 1.00 0.00 C
174
+ ATOM 173 N GLY A 21 3.392 4.315 -5.234 1.00 0.00 N
175
+ ATOM 174 CA GLY A 21 3.341 5.588 -4.531 1.00 0.00 C
176
+ ATOM 175 C GLY A 21 1.931 6.123 -4.369 1.00 0.00 C
177
+ ATOM 176 O GLY A 21 1.062 5.867 -5.206 1.00 0.00 O
178
+ ATOM 177 N PHE A 22 1.700 6.837 -3.351 1.00 0.00 N
179
+ ATOM 178 CA PHE A 22 0.414 7.476 -3.099 1.00 0.00 C
180
+ ATOM 179 C PHE A 22 0.568 8.641 -2.128 1.00 0.00 C
181
+ ATOM 180 CB PHE A 22 -0.592 6.462 -2.545 1.00 0.00 C
182
+ ATOM 181 O PHE A 22 1.602 8.775 -1.471 1.00 0.00 O
183
+ ATOM 182 CG PHE A 22 -0.024 5.563 -1.481 1.00 0.00 C
184
+ ATOM 183 CD1 PHE A 22 0.316 4.248 -1.770 1.00 0.00 C
185
+ ATOM 184 CD2 PHE A 22 0.170 6.034 -0.188 1.00 0.00 C
186
+ ATOM 185 CE1 PHE A 22 0.842 3.413 -0.786 1.00 0.00 C
187
+ ATOM 186 CE2 PHE A 22 0.695 5.206 0.800 1.00 0.00 C
188
+ ATOM 187 CZ PHE A 22 1.029 3.896 0.499 1.00 0.00 C
189
+ ATOM 188 N ARG A 23 -0.466 9.535 -2.071 1.00 0.00 N
190
+ ATOM 189 CA ARG A 23 -0.544 10.654 -1.138 1.00 0.00 C
191
+ ATOM 190 C ARG A 23 -1.463 10.326 0.034 1.00 0.00 C
192
+ ATOM 191 CB ARG A 23 -1.035 11.916 -1.851 1.00 0.00 C
193
+ ATOM 192 O ARG A 23 -2.419 9.563 -0.114 1.00 0.00 O
194
+ ATOM 193 CG ARG A 23 -0.154 12.350 -3.012 1.00 0.00 C
195
+ ATOM 194 CD ARG A 23 1.175 12.914 -2.530 1.00 0.00 C
196
+ ATOM 195 NE ARG A 23 1.924 13.536 -3.619 1.00 0.00 N
197
+ ATOM 196 NH1 ARG A 23 3.608 14.358 -2.268 1.00 0.00 N
198
+ ATOM 197 NH2 ARG A 23 3.659 14.733 -4.529 1.00 0.00 N
199
+ ATOM 198 CZ ARG A 23 3.062 14.207 -3.470 1.00 0.00 C
200
+ ATOM 199 N SER A 24 -1.174 11.030 1.172 1.00 0.00 N
201
+ ATOM 200 CA SER A 24 -2.066 10.857 2.314 1.00 0.00 C
202
+ ATOM 201 C SER A 24 -3.513 11.154 1.935 1.00 0.00 C
203
+ ATOM 202 CB SER A 24 -1.637 11.762 3.471 1.00 0.00 C
204
+ ATOM 203 O SER A 24 -3.788 12.125 1.227 1.00 0.00 O
205
+ ATOM 204 OG SER A 24 -2.562 11.680 4.541 1.00 0.00 O
206
+ ATOM 205 N GLY A 25 -4.380 10.240 2.339 1.00 0.00 N
207
+ ATOM 206 CA GLY A 25 -5.798 10.431 2.078 1.00 0.00 C
208
+ ATOM 207 C GLY A 25 -6.303 9.617 0.903 1.00 0.00 C
209
+ ATOM 208 O GLY A 25 -7.505 9.368 0.783 1.00 0.00 O
210
+ ATOM 209 N GLU A 26 -5.406 9.286 0.019 1.00 0.00 N
211
+ ATOM 210 CA GLU A 26 -5.844 8.479 -1.117 1.00 0.00 C
212
+ ATOM 211 C GLU A 26 -6.251 7.077 -0.673 1.00 0.00 C
213
+ ATOM 212 CB GLU A 26 -4.740 8.395 -2.175 1.00 0.00 C
214
+ ATOM 213 O GLU A 26 -5.764 6.575 0.343 1.00 0.00 O
215
+ ATOM 214 CG GLU A 26 -4.420 9.728 -2.835 1.00 0.00 C
216
+ ATOM 215 CD GLU A 26 -3.469 9.600 -4.015 1.00 0.00 C
217
+ ATOM 216 OE1 GLU A 26 -2.271 9.306 -3.801 1.00 0.00 O
218
+ ATOM 217 OE2 GLU A 26 -3.926 9.796 -5.164 1.00 0.00 O
219
+ ATOM 218 N VAL A 27 -7.158 6.464 -1.399 1.00 0.00 N
220
+ ATOM 219 CA VAL A 27 -7.676 5.136 -1.085 1.00 0.00 C
221
+ ATOM 220 C VAL A 27 -7.102 4.113 -2.062 1.00 0.00 C
222
+ ATOM 221 CB VAL A 27 -9.220 5.105 -1.127 1.00 0.00 C
223
+ ATOM 222 O VAL A 27 -7.267 4.245 -3.277 1.00 0.00 O
224
+ ATOM 223 CG1 VAL A 27 -9.738 3.692 -0.868 1.00 0.00 C
225
+ ATOM 224 CG2 VAL A 27 -9.800 6.086 -0.108 1.00 0.00 C
226
+ ATOM 225 N VAL A 28 -6.421 3.143 -1.542 1.00 0.00 N
227
+ ATOM 226 CA VAL A 28 -5.722 2.108 -2.297 1.00 0.00 C
228
+ ATOM 227 C VAL A 28 -6.545 0.822 -2.296 1.00 0.00 C
229
+ ATOM 228 CB VAL A 28 -4.313 1.841 -1.723 1.00 0.00 C
230
+ ATOM 229 O VAL A 28 -7.115 0.443 -1.269 1.00 0.00 O
231
+ ATOM 230 CG1 VAL A 28 -3.600 0.755 -2.527 1.00 0.00 C
232
+ ATOM 231 CG2 VAL A 28 -3.489 3.128 -1.710 1.00 0.00 C
233
+ ATOM 232 N GLU A 29 -6.748 0.199 -3.482 1.00 0.00 N
234
+ ATOM 233 CA GLU A 29 -7.241 -1.173 -3.510 1.00 0.00 C
235
+ ATOM 234 C GLU A 29 -6.155 -2.161 -3.095 1.00 0.00 C
236
+ ATOM 235 CB GLU A 29 -7.769 -1.527 -4.903 1.00 0.00 C
237
+ ATOM 236 O GLU A 29 -5.095 -2.224 -3.721 1.00 0.00 O
238
+ ATOM 237 CG GLU A 29 -8.439 -2.891 -4.979 1.00 0.00 C
239
+ ATOM 238 CD GLU A 29 -8.941 -3.236 -6.372 1.00 0.00 C
240
+ ATOM 239 OE1 GLU A 29 -8.585 -2.525 -7.339 1.00 0.00 O
241
+ ATOM 240 OE2 GLU A 29 -9.698 -4.225 -6.498 1.00 0.00 O
242
+ ATOM 241 N VAL A 30 -6.413 -2.923 -2.066 1.00 0.00 N
243
+ ATOM 242 CA VAL A 30 -5.442 -3.897 -1.578 1.00 0.00 C
244
+ ATOM 243 C VAL A 30 -5.659 -5.238 -2.276 1.00 0.00 C
245
+ ATOM 244 CB VAL A 30 -5.534 -4.072 -0.045 1.00 0.00 C
246
+ ATOM 245 O VAL A 30 -6.739 -5.827 -2.180 1.00 0.00 O
247
+ ATOM 246 CG1 VAL A 30 -4.518 -5.103 0.442 1.00 0.00 C
248
+ ATOM 247 CG2 VAL A 30 -5.321 -2.733 0.658 1.00 0.00 C
249
+ ATOM 248 N LEU A 31 -4.612 -5.765 -3.013 1.00 0.00 N
250
+ ATOM 249 CA LEU A 31 -4.691 -7.007 -3.774 1.00 0.00 C
251
+ ATOM 250 C LEU A 31 -4.094 -8.167 -2.986 1.00 0.00 C
252
+ ATOM 251 CB LEU A 31 -3.969 -6.861 -5.116 1.00 0.00 C
253
+ ATOM 252 O LEU A 31 -4.533 -9.311 -3.127 1.00 0.00 O
254
+ ATOM 253 CG LEU A 31 -4.486 -5.765 -6.048 1.00 0.00 C
255
+ ATOM 254 CD1 LEU A 31 -3.643 -5.707 -7.319 1.00 0.00 C
256
+ ATOM 255 CD2 LEU A 31 -5.955 -5.999 -6.386 1.00 0.00 C
257
+ ATOM 256 N ASP A 32 -3.102 -7.900 -2.155 1.00 0.00 N
258
+ ATOM 257 CA ASP A 32 -2.438 -8.912 -1.339 1.00 0.00 C
259
+ ATOM 258 C ASP A 32 -1.930 -8.312 -0.029 1.00 0.00 C
260
+ ATOM 259 CB ASP A 32 -1.280 -9.547 -2.110 1.00 0.00 C
261
+ ATOM 260 O ASP A 32 -1.133 -7.372 -0.038 1.00 0.00 O
262
+ ATOM 261 CG ASP A 32 -0.626 -10.695 -1.359 1.00 0.00 C
263
+ ATOM 262 OD1 ASP A 32 -1.203 -11.177 -0.362 1.00 0.00 O
264
+ ATOM 263 OD2 ASP A 32 0.476 -11.118 -1.769 1.00 0.00 O
265
+ ATOM 264 N SER A 33 -2.382 -8.930 1.031 1.00 0.00 N
266
+ ATOM 265 CA SER A 33 -1.960 -8.507 2.362 1.00 0.00 C
267
+ ATOM 266 C SER A 33 -1.395 -9.676 3.162 1.00 0.00 C
268
+ ATOM 267 CB SER A 33 -3.131 -7.878 3.121 1.00 0.00 C
269
+ ATOM 268 O SER A 33 -1.462 -9.684 4.393 1.00 0.00 O
270
+ ATOM 269 OG SER A 33 -4.191 -8.807 3.268 1.00 0.00 O
271
+ ATOM 270 N SER A 34 -0.882 -10.669 2.460 1.00 0.00 N
272
+ ATOM 271 CA SER A 34 -0.363 -11.864 3.118 1.00 0.00 C
273
+ ATOM 272 C SER A 34 0.957 -11.576 3.825 1.00 0.00 C
274
+ ATOM 273 CB SER A 34 -0.172 -12.993 2.104 1.00 0.00 C
275
+ ATOM 274 O SER A 34 1.283 -12.217 4.826 1.00 0.00 O
276
+ ATOM 275 OG SER A 34 0.701 -12.592 1.062 1.00 0.00 O
277
+ ATOM 276 N ASN A 35 1.793 -10.588 3.272 1.00 0.00 N
278
+ ATOM 277 CA ASN A 35 2.975 -10.110 3.982 1.00 0.00 C
279
+ ATOM 278 C ASN A 35 2.624 -9.019 4.988 1.00 0.00 C
280
+ ATOM 279 CB ASN A 35 4.026 -9.603 2.992 1.00 0.00 C
281
+ ATOM 280 O ASN A 35 1.935 -8.054 4.648 1.00 0.00 O
282
+ ATOM 281 CG ASN A 35 5.329 -9.224 3.668 1.00 0.00 C
283
+ ATOM 282 ND2 ASN A 35 6.410 -9.899 3.295 1.00 0.00 N
284
+ ATOM 283 OD1 ASN A 35 5.364 -8.332 4.519 1.00 0.00 O
285
+ ATOM 284 N PRO A 36 3.035 -9.181 6.241 1.00 0.00 N
286
+ ATOM 285 CA PRO A 36 2.642 -8.206 7.260 1.00 0.00 C
287
+ ATOM 286 C PRO A 36 3.280 -6.836 7.045 1.00 0.00 C
288
+ ATOM 287 CB PRO A 36 3.136 -8.839 8.563 1.00 0.00 C
289
+ ATOM 288 O PRO A 36 2.849 -5.848 7.646 1.00 0.00 O
290
+ ATOM 289 CG PRO A 36 4.193 -9.807 8.141 1.00 0.00 C
291
+ ATOM 290 CD PRO A 36 3.841 -10.333 6.779 1.00 0.00 C
292
+ ATOM 291 N SER A 37 4.347 -6.758 6.297 1.00 0.00 N
293
+ ATOM 292 CA SER A 37 5.099 -5.512 6.194 1.00 0.00 C
294
+ ATOM 293 C SER A 37 4.823 -4.808 4.869 1.00 0.00 C
295
+ ATOM 294 CB SER A 37 6.598 -5.777 6.339 1.00 0.00 C
296
+ ATOM 295 O SER A 37 4.729 -3.580 4.821 1.00 0.00 O
297
+ ATOM 296 OG SER A 37 6.898 -6.275 7.631 1.00 0.00 O
298
+ ATOM 297 N TRP A 38 4.696 -5.562 3.787 1.00 0.00 N
299
+ ATOM 298 CA TRP A 38 4.523 -5.018 2.444 1.00 0.00 C
300
+ ATOM 299 C TRP A 38 3.275 -5.589 1.781 1.00 0.00 C
301
+ ATOM 300 CB TRP A 38 5.755 -5.312 1.583 1.00 0.00 C
302
+ ATOM 301 O TRP A 38 3.188 -6.798 1.545 1.00 0.00 O
303
+ ATOM 302 CG TRP A 38 6.979 -4.548 1.988 1.00 0.00 C
304
+ ATOM 303 CD1 TRP A 38 7.961 -4.960 2.847 1.00 0.00 C
305
+ ATOM 304 CD2 TRP A 38 7.349 -3.235 1.556 1.00 0.00 C
306
+ ATOM 305 CE2 TRP A 38 8.569 -2.913 2.192 1.00 0.00 C
307
+ ATOM 306 CE3 TRP A 38 6.767 -2.299 0.690 1.00 0.00 C
308
+ ATOM 307 NE1 TRP A 38 8.920 -3.981 2.973 1.00 0.00 N
309
+ ATOM 308 CH2 TRP A 38 8.627 -0.795 1.137 1.00 0.00 C
310
+ ATOM 309 CZ2 TRP A 38 9.218 -1.693 1.988 1.00 0.00 C
311
+ ATOM 310 CZ3 TRP A 38 7.415 -1.085 0.490 1.00 0.00 C
312
+ ATOM 311 N TRP A 39 2.391 -4.783 1.445 1.00 0.00 N
313
+ ATOM 312 CA TRP A 39 1.184 -5.199 0.737 1.00 0.00 C
314
+ ATOM 313 C TRP A 39 1.282 -4.866 -0.748 1.00 0.00 C
315
+ ATOM 314 CB TRP A 39 -0.052 -4.529 1.342 1.00 0.00 C
316
+ ATOM 315 O TRP A 39 2.104 -4.039 -1.153 1.00 0.00 O
317
+ ATOM 316 CG TRP A 39 -0.419 -5.042 2.702 1.00 0.00 C
318
+ ATOM 317 CD1 TRP A 39 0.235 -6.002 3.425 1.00 0.00 C
319
+ ATOM 318 CD2 TRP A 39 -1.531 -4.627 3.501 1.00 0.00 C
320
+ ATOM 319 CE2 TRP A 39 -1.489 -5.376 4.698 1.00 0.00 C
321
+ ATOM 320 CE3 TRP A 39 -2.559 -3.692 3.322 1.00 0.00 C
322
+ ATOM 321 NE1 TRP A 39 -0.404 -6.207 4.626 1.00 0.00 N
323
+ ATOM 322 CH2 TRP A 39 -3.433 -4.297 5.509 1.00 0.00 C
324
+ ATOM 323 CZ2 TRP A 39 -2.438 -5.219 5.710 1.00 0.00 C
325
+ ATOM 324 CZ3 TRP A 39 -3.502 -3.537 4.330 1.00 0.00 C
326
+ ATOM 325 N THR A 40 0.531 -5.607 -1.597 1.00 0.00 N
327
+ ATOM 326 CA THR A 40 0.339 -5.279 -3.006 1.00 0.00 C
328
+ ATOM 327 C THR A 40 -1.018 -4.614 -3.225 1.00 0.00 C
329
+ ATOM 328 CB THR A 40 0.448 -6.533 -3.892 1.00 0.00 C
330
+ ATOM 329 O THR A 40 -2.037 -5.091 -2.721 1.00 0.00 O
331
+ ATOM 330 CG2 THR A 40 0.368 -6.169 -5.371 1.00 0.00 C
332
+ ATOM 331 OG1 THR A 40 1.700 -7.182 -3.638 1.00 0.00 O
333
+ ATOM 332 N GLY A 41 -1.011 -3.559 -4.003 1.00 0.00 N
334
+ ATOM 333 CA GLY A 41 -2.255 -2.858 -4.274 1.00 0.00 C
335
+ ATOM 334 C GLY A 41 -2.279 -2.190 -5.636 1.00 0.00 C
336
+ ATOM 335 O GLY A 41 -1.357 -2.363 -6.435 1.00 0.00 O
337
+ ATOM 336 N ARG A 42 -3.370 -1.488 -5.844 1.00 0.00 N
338
+ ATOM 337 CA ARG A 42 -3.608 -0.773 -7.094 1.00 0.00 C
339
+ ATOM 338 C ARG A 42 -4.170 0.619 -6.829 1.00 0.00 C
340
+ ATOM 339 CB ARG A 42 -4.565 -1.562 -7.992 1.00 0.00 C
341
+ ATOM 340 O ARG A 42 -5.074 0.784 -6.007 1.00 0.00 O
342
+ ATOM 341 CG ARG A 42 -4.784 -0.935 -9.359 1.00 0.00 C
343
+ ATOM 342 CD ARG A 42 -5.475 -1.895 -10.316 1.00 0.00 C
344
+ ATOM 343 NE ARG A 42 -6.810 -2.254 -9.848 1.00 0.00 N
345
+ ATOM 344 NH1 ARG A 42 -7.098 -3.985 -11.352 1.00 0.00 N
346
+ ATOM 345 NH2 ARG A 42 -8.754 -3.479 -9.848 1.00 0.00 N
347
+ ATOM 346 CZ ARG A 42 -7.552 -3.239 -10.350 1.00 0.00 C
348
+ ATOM 347 N LEU A 43 -3.604 1.628 -7.516 1.00 0.00 N
349
+ ATOM 348 CA LEU A 43 -4.038 3.021 -7.483 1.00 0.00 C
350
+ ATOM 349 C LEU A 43 -3.754 3.710 -8.813 1.00 0.00 C
351
+ ATOM 350 CB LEU A 43 -3.341 3.772 -6.346 1.00 0.00 C
352
+ ATOM 351 O LEU A 43 -2.626 3.670 -9.310 1.00 0.00 O
353
+ ATOM 352 CG LEU A 43 -3.757 5.231 -6.142 1.00 0.00 C
354
+ ATOM 353 CD1 LEU A 43 -5.232 5.313 -5.762 1.00 0.00 C
355
+ ATOM 354 CD2 LEU A 43 -2.888 5.891 -5.077 1.00 0.00 C
356
+ ATOM 355 N HIS A 44 -4.854 4.393 -9.382 1.00 0.00 N
357
+ ATOM 356 CA HIS A 44 -4.744 5.150 -10.623 1.00 0.00 C
358
+ ATOM 357 C HIS A 44 -4.111 4.309 -11.727 1.00 0.00 C
359
+ ATOM 358 CB HIS A 44 -3.931 6.426 -10.403 1.00 0.00 C
360
+ ATOM 359 O HIS A 44 -3.165 4.750 -12.383 1.00 0.00 O
361
+ ATOM 360 CG HIS A 44 -4.543 7.365 -9.413 1.00 0.00 C
362
+ ATOM 361 CD2 HIS A 44 -4.133 7.748 -8.181 1.00 0.00 C
363
+ ATOM 362 ND1 HIS A 44 -5.728 8.027 -9.650 1.00 0.00 N
364
+ ATOM 363 CE1 HIS A 44 -6.021 8.781 -8.603 1.00 0.00 C
365
+ ATOM 364 NE2 HIS A 44 -5.069 8.629 -7.697 1.00 0.00 N
366
+ ATOM 365 N ASN A 45 -4.447 2.992 -11.858 1.00 0.00 N
367
+ ATOM 366 CA ASN A 45 -4.021 2.042 -12.880 1.00 0.00 C
368
+ ATOM 367 C ASN A 45 -2.575 1.603 -12.669 1.00 0.00 C
369
+ ATOM 368 CB ASN A 45 -4.196 2.641 -14.278 1.00 0.00 C
370
+ ATOM 369 O ASN A 45 -1.932 1.102 -13.595 1.00 0.00 O
371
+ ATOM 370 CG ASN A 45 -5.652 2.777 -14.676 1.00 0.00 C
372
+ ATOM 371 ND2 ASN A 45 -5.939 3.727 -15.559 1.00 0.00 N
373
+ ATOM 372 OD1 ASN A 45 -6.512 2.036 -14.195 1.00 0.00 O
374
+ ATOM 373 N LYS A 46 -1.970 1.947 -11.545 1.00 0.00 N
375
+ ATOM 374 CA LYS A 46 -0.656 1.431 -11.172 1.00 0.00 C
376
+ ATOM 375 C LYS A 46 -0.775 0.343 -10.109 1.00 0.00 C
377
+ ATOM 376 CB LYS A 46 0.240 2.562 -10.666 1.00 0.00 C
378
+ ATOM 377 O LYS A 46 -1.608 0.437 -9.206 1.00 0.00 O
379
+ ATOM 378 CG LYS A 46 0.628 3.572 -11.736 1.00 0.00 C
380
+ ATOM 379 CD LYS A 46 1.640 4.582 -11.212 1.00 0.00 C
381
+ ATOM 380 CE LYS A 46 2.045 5.580 -12.289 1.00 0.00 C
382
+ ATOM 381 NZ LYS A 46 3.052 6.561 -11.785 1.00 0.00 N
383
+ ATOM 382 N LEU A 47 0.048 -0.682 -10.320 1.00 0.00 N
384
+ ATOM 383 CA LEU A 47 0.167 -1.798 -9.387 1.00 0.00 C
385
+ ATOM 384 C LEU A 47 1.542 -1.811 -8.728 1.00 0.00 C
386
+ ATOM 385 CB LEU A 47 -0.080 -3.127 -10.107 1.00 0.00 C
387
+ ATOM 386 O LEU A 47 2.555 -1.575 -9.390 1.00 0.00 O
388
+ ATOM 387 CG LEU A 47 -1.541 -3.537 -10.290 1.00 0.00 C
389
+ ATOM 388 CD1 LEU A 47 -2.158 -2.790 -11.467 1.00 0.00 C
390
+ ATOM 389 CD2 LEU A 47 -1.653 -5.045 -10.488 1.00 0.00 C
391
+ ATOM 390 N GLY A 48 1.562 -2.100 -7.424 1.00 0.00 N
392
+ ATOM 391 CA GLY A 48 2.872 -2.225 -6.804 1.00 0.00 C
393
+ ATOM 392 C GLY A 48 2.804 -2.464 -5.308 1.00 0.00 C
394
+ ATOM 393 O GLY A 48 1.716 -2.588 -4.742 1.00 0.00 O
395
+ ATOM 394 N LEU A 49 3.997 -2.549 -4.705 1.00 0.00 N
396
+ ATOM 395 CA LEU A 49 4.154 -2.769 -3.272 1.00 0.00 C
397
+ ATOM 396 C LEU A 49 4.105 -1.450 -2.510 1.00 0.00 C
398
+ ATOM 397 CB LEU A 49 5.473 -3.490 -2.982 1.00 0.00 C
399
+ ATOM 398 O LEU A 49 4.532 -0.413 -3.026 1.00 0.00 O
400
+ ATOM 399 CG LEU A 49 5.601 -4.914 -3.528 1.00 0.00 C
401
+ ATOM 400 CD1 LEU A 49 7.055 -5.371 -3.475 1.00 0.00 C
402
+ ATOM 401 CD2 LEU A 49 4.706 -5.869 -2.745 1.00 0.00 C
403
+ ATOM 402 N PHE A 50 3.668 -1.533 -1.247 1.00 0.00 N
404
+ ATOM 403 CA PHE A 50 3.724 -0.401 -0.330 1.00 0.00 C
405
+ ATOM 404 C PHE A 50 3.761 -0.878 1.117 1.00 0.00 C
406
+ ATOM 405 CB PHE A 50 2.524 0.526 -0.546 1.00 0.00 C
407
+ ATOM 406 O PHE A 50 3.345 -2.000 1.418 1.00 0.00 O
408
+ ATOM 407 CG PHE A 50 1.194 -0.135 -0.303 1.00 0.00 C
409
+ ATOM 408 CD1 PHE A 50 0.522 -0.776 -1.338 1.00 0.00 C
410
+ ATOM 409 CD2 PHE A 50 0.615 -0.115 0.959 1.00 0.00 C
411
+ ATOM 410 CE1 PHE A 50 -0.709 -1.390 -1.116 1.00 0.00 C
412
+ ATOM 411 CE2 PHE A 50 -0.615 -0.725 1.187 1.00 0.00 C
413
+ ATOM 412 CZ PHE A 50 -1.275 -1.361 0.149 1.00 0.00 C
414
+ ATOM 413 N PRO A 51 4.303 -0.049 1.967 1.00 0.00 N
415
+ ATOM 414 CA PRO A 51 4.342 -0.477 3.367 1.00 0.00 C
416
+ ATOM 415 C PRO A 51 2.953 -0.573 3.993 1.00 0.00 C
417
+ ATOM 416 CB PRO A 51 5.172 0.615 4.046 1.00 0.00 C
418
+ ATOM 417 O PRO A 51 2.183 0.389 3.947 1.00 0.00 O
419
+ ATOM 418 CG PRO A 51 5.805 1.369 2.922 1.00 0.00 C
420
+ ATOM 419 CD PRO A 51 4.923 1.251 1.712 1.00 0.00 C
421
+ ATOM 420 N ALA A 52 2.640 -1.681 4.635 1.00 0.00 N
422
+ ATOM 421 CA ALA A 52 1.321 -1.944 5.204 1.00 0.00 C
423
+ ATOM 422 C ALA A 52 0.951 -0.891 6.245 1.00 0.00 C
424
+ ATOM 423 CB ALA A 52 1.277 -3.339 5.824 1.00 0.00 C
425
+ ATOM 424 O ALA A 52 -0.215 -0.508 6.364 1.00 0.00 O
426
+ ATOM 425 N ASN A 53 2.039 -0.404 6.963 1.00 0.00 N
427
+ ATOM 426 CA ASN A 53 1.783 0.525 8.058 1.00 0.00 C
428
+ ATOM 427 C ASN A 53 1.547 1.944 7.546 1.00 0.00 C
429
+ ATOM 428 CB ASN A 53 2.940 0.507 9.059 1.00 0.00 C
430
+ ATOM 429 O ASN A 53 1.360 2.869 8.337 1.00 0.00 O
431
+ ATOM 430 CG ASN A 53 4.260 0.913 8.433 1.00 0.00 C
432
+ ATOM 431 ND2 ASN A 53 5.181 1.398 9.256 1.00 0.00 N
433
+ ATOM 432 OD1 ASN A 53 4.449 0.793 7.220 1.00 0.00 O
434
+ ATOM 433 N TYR A 54 1.526 2.176 6.293 1.00 0.00 N
435
+ ATOM 434 CA TYR A 54 1.258 3.492 5.727 1.00 0.00 C
436
+ ATOM 435 C TYR A 54 -0.228 3.669 5.439 1.00 0.00 C
437
+ ATOM 436 CB TYR A 54 2.067 3.701 4.443 1.00 0.00 C
438
+ ATOM 437 O TYR A 54 -0.657 4.735 4.988 1.00 0.00 O
439
+ ATOM 438 CG TYR A 54 3.440 4.281 4.678 1.00 0.00 C
440
+ ATOM 439 CD1 TYR A 54 4.100 4.090 5.890 1.00 0.00 C
441
+ ATOM 440 CD2 TYR A 54 4.079 5.022 3.690 1.00 0.00 C
442
+ ATOM 441 CE1 TYR A 54 5.365 4.625 6.112 1.00 0.00 C
443
+ ATOM 442 CE2 TYR A 54 5.343 5.562 3.901 1.00 0.00 C
444
+ ATOM 443 OH TYR A 54 7.229 5.891 5.327 1.00 0.00 O
445
+ ATOM 444 CZ TYR A 54 5.977 5.358 5.113 1.00 0.00 C
446
+ ATOM 445 N VAL A 55 -1.002 2.608 5.689 1.00 0.00 N
447
+ ATOM 446 CA VAL A 55 -2.420 2.700 5.355 1.00 0.00 C
448
+ ATOM 447 C VAL A 55 -3.260 2.192 6.525 1.00 0.00 C
449
+ ATOM 448 CB VAL A 55 -2.755 1.904 4.074 1.00 0.00 C
450
+ ATOM 449 O VAL A 55 -2.753 1.492 7.404 1.00 0.00 O
451
+ ATOM 450 CG1 VAL A 55 -1.903 2.387 2.901 1.00 0.00 C
452
+ ATOM 451 CG2 VAL A 55 -2.549 0.408 4.307 1.00 0.00 C
453
+ ATOM 452 N ALA A 56 -4.526 2.529 6.521 1.00 0.00 N
454
+ ATOM 453 CA ALA A 56 -5.541 1.999 7.429 1.00 0.00 C
455
+ ATOM 454 C ALA A 56 -6.643 1.276 6.661 1.00 0.00 C
456
+ ATOM 455 CB ALA A 56 -6.135 3.123 8.275 1.00 0.00 C
457
+ ATOM 456 O ALA A 56 -7.254 1.848 5.755 1.00 0.00 O
458
+ ATOM 457 N PRO A 57 -6.770 -0.043 6.961 1.00 0.00 N
459
+ ATOM 458 CA PRO A 57 -7.876 -0.751 6.311 1.00 0.00 C
460
+ ATOM 459 C PRO A 57 -9.226 -0.075 6.543 1.00 0.00 C
461
+ ATOM 460 CB PRO A 57 -7.840 -2.135 6.965 1.00 0.00 C
462
+ ATOM 461 O PRO A 57 -9.489 0.428 7.637 1.00 0.00 O
463
+ ATOM 462 CG PRO A 57 -6.483 -2.230 7.585 1.00 0.00 C
464
+ ATOM 463 CD PRO A 57 -6.012 -0.843 7.916 1.00 0.00 C
465
+ ATOM 464 N MET A 58 -9.910 0.086 5.475 1.00 0.00 N
466
+ ATOM 465 CA MET A 58 -11.264 0.622 5.577 1.00 0.00 C
467
+ ATOM 466 C MET A 58 -12.281 -0.499 5.763 1.00 0.00 C
468
+ ATOM 467 CB MET A 58 -11.613 1.443 4.333 1.00 0.00 C
469
+ ATOM 468 O MET A 58 -12.209 -1.526 5.087 1.00 0.00 O
470
+ ATOM 469 CG MET A 58 -10.736 2.670 4.144 1.00 0.00 C
471
+ ATOM 470 SD MET A 58 -11.065 3.530 2.557 1.00 0.00 S
472
+ ATOM 471 CE MET A 58 -12.731 4.173 2.880 1.00 0.00 C
473
+ ATOM 472 N MET A 59 -12.849 -0.593 6.872 1.00 0.00 N
474
+ ATOM 473 CA MET A 59 -13.918 -1.531 7.199 1.00 0.00 C
475
+ ATOM 474 C MET A 59 -15.268 -1.006 6.722 1.00 0.00 C
476
+ ATOM 475 CB MET A 59 -13.962 -1.794 8.706 1.00 0.00 C
477
+ ATOM 476 O MET A 59 -15.538 0.193 6.810 1.00 0.00 O
478
+ ATOM 477 CG MET A 59 -12.688 -2.413 9.257 1.00 0.00 C
479
+ ATOM 478 SD MET A 59 -13.011 -3.559 10.653 1.00 0.00 S
480
+ ATOM 479 CE MET A 59 -12.879 -2.408 12.050 1.00 0.00 C
481
+ ATOM 480 N ARG A 60 -15.869 -1.756 5.700 1.00 0.00 N
482
+ ATOM 481 CA ARG A 60 -17.298 -1.482 5.593 1.00 0.00 C
483
+ ATOM 482 C ARG A 60 -18.072 -2.168 6.713 1.00 0.00 C
484
+ ATOM 483 CB ARG A 60 -17.833 -1.934 4.233 1.00 0.00 C
485
+ ATOM 484 O ARG A 60 -17.675 -3.235 7.186 1.00 0.00 O
486
+ ATOM 485 CG ARG A 60 -17.578 -0.943 3.109 1.00 0.00 C
487
+ ATOM 486 CD ARG A 60 -18.376 -1.287 1.860 1.00 0.00 C
488
+ ATOM 487 NE ARG A 60 -18.112 -0.346 0.775 1.00 0.00 N
489
+ ATOM 488 NH1 ARG A 60 -19.869 -1.058 -0.546 1.00 0.00 N
490
+ ATOM 489 NH2 ARG A 60 -18.499 0.634 -1.265 1.00 0.00 N
491
+ ATOM 490 CZ ARG A 60 -18.827 -0.258 -0.343 1.00 0.00 C
492
+ ATOM 491 OXT ARG A 60 -18.853 -1.247 6.646 1.00 0.00 O
493
+ TER 492 ARG A 60
494
+ END
1h3h/1h3h_protein_processed_fix.pdb ADDED
@@ -0,0 +1,961 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-20
2
+ ATOM 1 N GLY A 1 -14.131 -9.271 9.465 1.00 0.00 N
3
+ ATOM 2 CA GLY A 1 -13.975 -8.575 8.158 1.00 0.00 C
4
+ ATOM 3 C GLY A 1 -12.725 -9.003 7.419 1.00 0.00 C
5
+ ATOM 4 O GLY A 1 -12.012 -9.904 7.860 1.00 0.00 O
6
+ ATOM 5 HA2 GLY A 1 -14.751 -8.754 7.605 1.00 0.00 H
7
+ ATOM 6 HA3 GLY A 1 -13.947 -7.617 8.306 1.00 0.00 H
8
+ ATOM 7 N ARG A 2 -12.459 -8.355 6.289 1.00 0.00 N
9
+ ATOM 8 CA ARG A 2 -11.287 -8.676 5.489 1.00 0.00 C
10
+ ATOM 9 C ARG A 2 -10.655 -7.420 4.908 1.00 0.00 C
11
+ ATOM 10 O ARG A 2 -11.100 -6.900 3.885 1.00 0.00 O
12
+ ATOM 11 CB ARG A 2 -11.655 -9.644 4.368 1.00 0.00 C
13
+ ATOM 12 CG ARG A 2 -11.390 -11.093 4.726 1.00 0.00 C
14
+ ATOM 13 CD ARG A 2 -12.532 -11.996 4.291 1.00 0.00 C
15
+ ATOM 14 NE ARG A 2 -12.181 -12.794 3.120 1.00 0.00 N
16
+ ATOM 15 CZ ARG A 2 -12.415 -12.412 1.868 1.00 0.00 C
17
+ ATOM 16 NH1 ARG A 2 -13.018 -11.255 1.625 1.00 0.00 N
18
+ ATOM 17 NH2 ARG A 2 -12.051 -13.188 0.857 1.00 0.00 N
19
+ ATOM 18 H ARG A 2 -12.948 -7.724 5.969 1.00 0.00 H
20
+ ATOM 19 HA ARG A 2 -10.638 -9.100 6.072 1.00 0.00 H
21
+ ATOM 20 HB2 ARG A 2 -12.594 -9.536 4.150 1.00 0.00 H
22
+ ATOM 21 HB3 ARG A 2 -11.151 -9.415 3.572 1.00 0.00 H
23
+ ATOM 22 HG2 ARG A 2 -10.567 -11.386 4.304 1.00 0.00 H
24
+ ATOM 23 HG3 ARG A 2 -11.262 -11.172 5.684 1.00 0.00 H
25
+ ATOM 24 HD2 ARG A 2 -12.774 -12.585 5.022 1.00 0.00 H
26
+ ATOM 25 HD3 ARG A 2 -13.313 -11.456 4.091 1.00 0.00 H
27
+ ATOM 26 HE ARG A 2 -11.801 -13.555 3.247 1.00 0.00 H
28
+ ATOM 27 HH11 ARG A 2 -13.259 -10.750 2.278 1.00 0.00 H
29
+ ATOM 28 HH12 ARG A 2 -13.168 -11.010 0.814 1.00 0.00 H
30
+ ATOM 29 HH21 ARG A 2 -11.663 -13.940 1.010 1.00 0.00 H
31
+ ATOM 30 HH22 ARG A 2 -12.203 -12.940 0.048 1.00 0.00 H
32
+ ATOM 31 N VAL A 3 -9.611 -6.944 5.571 1.00 0.00 N
33
+ ATOM 32 CA VAL A 3 -8.900 -5.750 5.129 1.00 0.00 C
34
+ ATOM 33 C VAL A 3 -8.194 -5.999 3.799 1.00 0.00 C
35
+ ATOM 34 O VAL A 3 -7.466 -6.979 3.648 1.00 0.00 O
36
+ ATOM 35 CB VAL A 3 -7.864 -5.294 6.174 1.00 0.00 C
37
+ ATOM 36 CG1 VAL A 3 -8.547 -4.553 7.313 1.00 0.00 C
38
+ ATOM 37 CG2 VAL A 3 -7.074 -6.483 6.699 1.00 0.00 C
39
+ ATOM 38 H VAL A 3 -9.294 -7.301 6.287 1.00 0.00 H
40
+ ATOM 39 HA VAL A 3 -9.561 -5.049 5.017 1.00 0.00 H
41
+ ATOM 40 HB VAL A 3 -7.243 -4.685 5.745 1.00 0.00 H
42
+ ATOM 41 HG11 VAL A 3 -7.882 -4.273 7.962 1.00 0.00 H
43
+ ATOM 42 HG12 VAL A 3 -9.005 -3.773 6.963 1.00 0.00 H
44
+ ATOM 43 HG13 VAL A 3 -9.189 -5.140 7.742 1.00 0.00 H
45
+ ATOM 44 HG21 VAL A 3 -6.427 -6.178 7.355 1.00 0.00 H
46
+ ATOM 45 HG22 VAL A 3 -7.680 -7.117 7.114 1.00 0.00 H
47
+ ATOM 46 HG23 VAL A 3 -6.610 -6.913 5.964 1.00 0.00 H
48
+ ATOM 47 N ARG A 4 -8.420 -5.111 2.833 1.00 0.00 N
49
+ ATOM 48 CA ARG A 4 -7.806 -5.250 1.516 1.00 0.00 C
50
+ ATOM 49 C ARG A 4 -7.748 -3.912 0.781 1.00 0.00 C
51
+ ATOM 50 O ARG A 4 -7.954 -3.853 -0.430 1.00 0.00 O
52
+ ATOM 51 CB ARG A 4 -8.585 -6.267 0.677 1.00 0.00 C
53
+ ATOM 52 CG ARG A 4 -10.092 -6.182 0.872 1.00 0.00 C
54
+ ATOM 53 CD ARG A 4 -10.825 -7.324 0.179 1.00 0.00 C
55
+ ATOM 54 NE ARG A 4 -9.915 -8.317 -0.387 1.00 0.00 N
56
+ ATOM 55 CZ ARG A 4 -10.084 -8.871 -1.584 1.00 0.00 C
57
+ ATOM 56 NH1 ARG A 4 -11.115 -8.520 -2.340 1.00 0.00 N
58
+ ATOM 57 NH2 ARG A 4 -9.222 -9.777 -2.026 1.00 0.00 N
59
+ ATOM 58 H ARG A 4 -8.926 -4.421 2.921 1.00 0.00 H
60
+ ATOM 59 HA ARG A 4 -6.897 -5.563 1.645 1.00 0.00 H
61
+ ATOM 60 HB2 ARG A 4 -8.378 -6.129 -0.261 1.00 0.00 H
62
+ ATOM 61 HB3 ARG A 4 -8.286 -7.161 0.905 1.00 0.00 H
63
+ ATOM 62 HG2 ARG A 4 -10.296 -6.197 1.820 1.00 0.00 H
64
+ ATOM 63 HG3 ARG A 4 -10.414 -5.335 0.526 1.00 0.00 H
65
+ ATOM 64 HD2 ARG A 4 -11.416 -7.757 0.815 1.00 0.00 H
66
+ ATOM 65 HD3 ARG A 4 -11.384 -6.963 -0.527 1.00 0.00 H
67
+ ATOM 66 HE ARG A 4 -9.233 -8.556 0.079 1.00 0.00 H
68
+ ATOM 67 HH11 ARG A 4 -11.676 -7.933 -2.057 1.00 0.00 H
69
+ ATOM 68 HH12 ARG A 4 -11.223 -8.879 -3.114 1.00 0.00 H
70
+ ATOM 69 HH21 ARG A 4 -8.552 -10.007 -1.538 1.00 0.00 H
71
+ ATOM 70 HH22 ARG A 4 -9.333 -10.134 -2.800 1.00 0.00 H
72
+ ATOM 71 N TRP A 5 -7.473 -2.839 1.519 1.00 0.00 N
73
+ ATOM 72 CA TRP A 5 -7.392 -1.504 0.938 1.00 0.00 C
74
+ ATOM 73 C TRP A 5 -6.254 -0.718 1.572 1.00 0.00 C
75
+ ATOM 74 O TRP A 5 -5.827 -1.024 2.681 1.00 0.00 O
76
+ ATOM 75 CB TRP A 5 -8.717 -0.763 1.115 1.00 0.00 C
77
+ ATOM 76 CG TRP A 5 -9.840 -1.431 0.399 1.00 0.00 C
78
+ ATOM 77 CD1 TRP A 5 -10.536 -2.525 0.818 1.00 0.00 C
79
+ ATOM 78 CD2 TRP A 5 -10.386 -1.062 -0.869 1.00 0.00 C
80
+ ATOM 79 NE1 TRP A 5 -11.478 -2.870 -0.122 1.00 0.00 N
81
+ ATOM 80 CE2 TRP A 5 -11.406 -1.982 -1.166 1.00 0.00 C
82
+ ATOM 81 CE3 TRP A 5 -10.110 -0.041 -1.784 1.00 0.00 C
83
+ ATOM 82 CZ2 TRP A 5 -12.146 -1.913 -2.343 1.00 0.00 C
84
+ ATOM 83 CZ3 TRP A 5 -10.848 0.027 -2.949 1.00 0.00 C
85
+ ATOM 84 CH2 TRP A 5 -11.855 -0.905 -3.220 1.00 0.00 C
86
+ ATOM 85 H TRP A 5 -7.329 -2.865 2.366 1.00 0.00 H
87
+ ATOM 86 HA TRP A 5 -7.214 -1.592 -0.011 1.00 0.00 H
88
+ ATOM 87 HB2 TRP A 5 -8.928 -0.704 2.060 1.00 0.00 H
89
+ ATOM 88 HB3 TRP A 5 -8.623 0.145 0.788 1.00 0.00 H
90
+ ATOM 89 HD1 TRP A 5 -10.395 -2.972 1.621 1.00 0.00 H
91
+ ATOM 90 HE1 TRP A 5 -12.023 -3.533 -0.065 1.00 0.00 H
92
+ ATOM 91 HE3 TRP A 5 -9.441 0.581 -1.611 1.00 0.00 H
93
+ ATOM 92 HZ2 TRP A 5 -12.816 -2.532 -2.527 1.00 0.00 H
94
+ ATOM 93 HZ3 TRP A 5 -10.673 0.703 -3.563 1.00 0.00 H
95
+ ATOM 94 HH2 TRP A 5 -12.336 -0.838 -4.013 1.00 0.00 H
96
+ ATOM 95 N ALA A 6 -5.752 0.284 0.864 1.00 0.00 N
97
+ ATOM 96 CA ALA A 6 -4.669 1.092 1.380 1.00 0.00 C
98
+ ATOM 97 C ALA A 6 -5.049 2.563 1.364 1.00 0.00 C
99
+ ATOM 98 O ALA A 6 -5.037 3.204 0.313 1.00 0.00 O
100
+ ATOM 99 CB ALA A 6 -3.409 0.864 0.558 1.00 0.00 C
101
+ ATOM 100 H ALA A 6 -6.028 0.510 0.081 1.00 0.00 H
102
+ ATOM 101 HA ALA A 6 -4.496 0.829 2.298 1.00 0.00 H
103
+ ATOM 102 HB1 ALA A 6 -2.689 1.410 0.911 1.00 0.00 H
104
+ ATOM 103 HB2 ALA A 6 -3.158 -0.072 0.604 1.00 0.00 H
105
+ ATOM 104 HB3 ALA A 6 -3.576 1.109 -0.366 1.00 0.00 H
106
+ ATOM 105 N ARG A 7 -5.364 3.104 2.535 1.00 0.00 N
107
+ ATOM 106 CA ARG A 7 -5.716 4.509 2.634 1.00 0.00 C
108
+ ATOM 107 C ARG A 7 -4.548 5.269 3.230 1.00 0.00 C
109
+ ATOM 108 O ARG A 7 -4.219 5.115 4.409 1.00 0.00 O
110
+ ATOM 109 CB ARG A 7 -6.991 4.708 3.465 1.00 0.00 C
111
+ ATOM 110 CG ARG A 7 -7.092 6.069 4.140 1.00 0.00 C
112
+ ATOM 111 CD ARG A 7 -7.806 5.975 5.479 1.00 0.00 C
113
+ ATOM 112 NE ARG A 7 -7.959 7.282 6.112 1.00 0.00 N
114
+ ATOM 113 CZ ARG A 7 -8.429 7.455 7.343 1.00 0.00 C
115
+ ATOM 114 NH1 ARG A 7 -8.804 6.409 8.068 1.00 0.00 N
116
+ ATOM 115 NH2 ARG A 7 -8.528 8.675 7.852 1.00 0.00 N
117
+ ATOM 116 H ARG A 7 -5.379 2.675 3.280 1.00 0.00 H
118
+ ATOM 117 HA ARG A 7 -5.903 4.854 1.747 1.00 0.00 H
119
+ ATOM 118 HB2 ARG A 7 -7.762 4.586 2.889 1.00 0.00 H
120
+ ATOM 119 HB3 ARG A 7 -7.033 4.017 4.145 1.00 0.00 H
121
+ ATOM 120 HG2 ARG A 7 -6.203 6.433 4.271 1.00 0.00 H
122
+ ATOM 121 HG3 ARG A 7 -7.568 6.684 3.561 1.00 0.00 H
123
+ ATOM 122 HD2 ARG A 7 -8.680 5.575 5.351 1.00 0.00 H
124
+ ATOM 123 HD3 ARG A 7 -7.309 5.387 6.069 1.00 0.00 H
125
+ ATOM 124 HE ARG A 7 -7.732 7.979 5.663 1.00 0.00 H
126
+ ATOM 125 HH11 ARG A 7 -8.743 5.616 7.742 1.00 0.00 H
127
+ ATOM 126 HH12 ARG A 7 -9.108 6.524 8.864 1.00 0.00 H
128
+ ATOM 127 HH21 ARG A 7 -8.288 9.356 7.385 1.00 0.00 H
129
+ ATOM 128 HH22 ARG A 7 -8.832 8.785 8.649 1.00 0.00 H
130
+ ATOM 129 N ALA A 8 -3.910 6.065 2.390 1.00 0.00 N
131
+ ATOM 130 CA ALA A 8 -2.749 6.837 2.799 1.00 0.00 C
132
+ ATOM 131 C ALA A 8 -3.130 8.096 3.561 1.00 0.00 C
133
+ ATOM 132 O ALA A 8 -3.790 8.987 3.025 1.00 0.00 O
134
+ ATOM 133 CB ALA A 8 -1.905 7.193 1.586 1.00 0.00 C
135
+ ATOM 134 H ALA A 8 -4.136 6.174 1.567 1.00 0.00 H
136
+ ATOM 135 HA ALA A 8 -2.232 6.282 3.404 1.00 0.00 H
137
+ ATOM 136 HB1 ALA A 8 -1.133 7.708 1.869 1.00 0.00 H
138
+ ATOM 137 HB2 ALA A 8 -1.608 6.380 1.148 1.00 0.00 H
139
+ ATOM 138 HB3 ALA A 8 -2.434 7.719 0.966 1.00 0.00 H
140
+ ATOM 139 N LEU A 9 -2.676 8.170 4.807 1.00 0.00 N
141
+ ATOM 140 CA LEU A 9 -2.923 9.330 5.651 1.00 0.00 C
142
+ ATOM 141 C LEU A 9 -1.808 10.341 5.423 1.00 0.00 C
143
+ ATOM 142 O LEU A 9 -1.932 11.522 5.746 1.00 0.00 O
144
+ ATOM 143 CB LEU A 9 -2.974 8.918 7.124 1.00 0.00 C
145
+ ATOM 144 CG LEU A 9 -3.528 7.517 7.388 1.00 0.00 C
146
+ ATOM 145 CD1 LEU A 9 -3.102 7.025 8.763 1.00 0.00 C
147
+ ATOM 146 CD2 LEU A 9 -5.043 7.510 7.262 1.00 0.00 C
148
+ ATOM 147 H LEU A 9 -2.217 7.549 5.186 1.00 0.00 H
149
+ ATOM 148 HA LEU A 9 -3.778 9.726 5.422 1.00 0.00 H
150
+ ATOM 149 HB2 LEU A 9 -2.078 8.971 7.491 1.00 0.00 H
151
+ ATOM 150 HB3 LEU A 9 -3.516 9.561 7.607 1.00 0.00 H
152
+ ATOM 151 HG LEU A 9 -3.164 6.913 6.722 1.00 0.00 H
153
+ ATOM 152 HD11 LEU A 9 -3.461 6.137 8.915 1.00 0.00 H
154
+ ATOM 153 HD12 LEU A 9 -2.134 6.994 8.810 1.00 0.00 H
155
+ ATOM 154 HD13 LEU A 9 -3.439 7.630 9.442 1.00 0.00 H
156
+ ATOM 155 HD21 LEU A 9 -5.378 6.616 7.432 1.00 0.00 H
157
+ ATOM 156 HD22 LEU A 9 -5.424 8.126 7.907 1.00 0.00 H
158
+ ATOM 157 HD23 LEU A 9 -5.295 7.784 6.366 1.00 0.00 H
159
+ ATOM 158 N TYR A 10 -0.722 9.840 4.844 1.00 0.00 N
160
+ ATOM 159 CA TYR A 10 0.451 10.642 4.526 1.00 0.00 C
161
+ ATOM 160 C TYR A 10 0.954 10.270 3.136 1.00 0.00 C
162
+ ATOM 161 O TYR A 10 0.391 9.386 2.489 1.00 0.00 O
163
+ ATOM 162 CB TYR A 10 1.564 10.418 5.556 1.00 0.00 C
164
+ ATOM 163 CG TYR A 10 1.067 10.135 6.957 1.00 0.00 C
165
+ ATOM 164 CD1 TYR A 10 0.600 11.161 7.768 1.00 0.00 C
166
+ ATOM 165 CD2 TYR A 10 1.071 8.842 7.469 1.00 0.00 C
167
+ ATOM 166 CE1 TYR A 10 0.152 10.908 9.051 1.00 0.00 C
168
+ ATOM 167 CE2 TYR A 10 0.623 8.582 8.751 1.00 0.00 C
169
+ ATOM 168 CZ TYR A 10 0.165 9.618 9.537 1.00 0.00 C
170
+ ATOM 169 OH TYR A 10 -0.280 9.363 10.814 1.00 0.00 O
171
+ ATOM 170 H TYR A 10 -0.646 9.013 4.622 1.00 0.00 H
172
+ ATOM 171 HA TYR A 10 0.202 11.579 4.547 1.00 0.00 H
173
+ ATOM 172 HB2 TYR A 10 2.116 9.676 5.264 1.00 0.00 H
174
+ ATOM 173 HB3 TYR A 10 2.133 11.203 5.578 1.00 0.00 H
175
+ ATOM 174 HD1 TYR A 10 0.588 12.032 7.443 1.00 0.00 H
176
+ ATOM 175 HD2 TYR A 10 1.380 8.141 6.941 1.00 0.00 H
177
+ ATOM 176 HE1 TYR A 10 -0.157 11.605 9.584 1.00 0.00 H
178
+ ATOM 177 HE2 TYR A 10 0.631 7.713 9.081 1.00 0.00 H
179
+ ATOM 178 HH TYR A 10 -0.589 10.069 11.150 1.00 0.00 H
180
+ ATOM 179 N ASP A 11 2.006 10.944 2.679 1.00 0.00 N
181
+ ATOM 180 CA ASP A 11 2.581 10.673 1.361 1.00 0.00 C
182
+ ATOM 181 C ASP A 11 2.873 9.181 1.173 1.00 0.00 C
183
+ ATOM 182 O ASP A 11 2.562 8.358 2.033 1.00 0.00 O
184
+ ATOM 183 CB ASP A 11 3.866 11.480 1.167 1.00 0.00 C
185
+ ATOM 184 CG ASP A 11 4.091 11.877 -0.280 1.00 0.00 C
186
+ ATOM 185 OD1 ASP A 11 3.218 11.577 -1.122 1.00 0.00 O
187
+ ATOM 186 OD2 ASP A 11 5.142 12.487 -0.571 1.00 0.00 O
188
+ ATOM 187 H ASP A 11 2.405 11.566 3.119 1.00 0.00 H
189
+ ATOM 188 HA ASP A 11 1.929 10.940 0.695 1.00 0.00 H
190
+ ATOM 189 HB2 ASP A 11 3.829 12.279 1.716 1.00 0.00 H
191
+ ATOM 190 HB3 ASP A 11 4.622 10.958 1.477 1.00 0.00 H
192
+ ATOM 191 N PHE A 12 3.459 8.837 0.033 1.00 0.00 N
193
+ ATOM 192 CA PHE A 12 3.769 7.445 -0.279 1.00 0.00 C
194
+ ATOM 193 C PHE A 12 5.247 7.119 -0.059 1.00 0.00 C
195
+ ATOM 194 O PHE A 12 6.121 7.962 -0.260 1.00 0.00 O
196
+ ATOM 195 CB PHE A 12 3.386 7.149 -1.725 1.00 0.00 C
197
+ ATOM 196 CG PHE A 12 4.318 7.760 -2.730 1.00 0.00 C
198
+ ATOM 197 CD1 PHE A 12 4.121 9.056 -3.178 1.00 0.00 C
199
+ ATOM 198 CD2 PHE A 12 5.388 7.037 -3.227 1.00 0.00 C
200
+ ATOM 199 CE1 PHE A 12 4.976 9.621 -4.104 1.00 0.00 C
201
+ ATOM 200 CE2 PHE A 12 6.247 7.596 -4.154 1.00 0.00 C
202
+ ATOM 201 CZ PHE A 12 6.041 8.890 -4.593 1.00 0.00 C
203
+ ATOM 202 H PHE A 12 3.687 9.398 -0.578 1.00 0.00 H
204
+ ATOM 203 HA PHE A 12 3.255 6.887 0.325 1.00 0.00 H
205
+ ATOM 204 HB2 PHE A 12 3.366 6.188 -1.856 1.00 0.00 H
206
+ ATOM 205 HB3 PHE A 12 2.487 7.476 -1.887 1.00 0.00 H
207
+ ATOM 206 HD1 PHE A 12 3.405 9.551 -2.851 1.00 0.00 H
208
+ ATOM 207 HD2 PHE A 12 5.531 6.166 -2.934 1.00 0.00 H
209
+ ATOM 208 HE1 PHE A 12 4.835 10.492 -4.398 1.00 0.00 H
210
+ ATOM 209 HE2 PHE A 12 6.963 7.102 -4.482 1.00 0.00 H
211
+ ATOM 210 HZ PHE A 12 6.618 9.268 -5.216 1.00 0.00 H
212
+ ATOM 211 N GLU A 13 5.510 5.880 0.359 1.00 0.00 N
213
+ ATOM 212 CA GLU A 13 6.873 5.417 0.614 1.00 0.00 C
214
+ ATOM 213 C GLU A 13 7.419 4.608 -0.555 1.00 0.00 C
215
+ ATOM 214 O GLU A 13 8.469 3.976 -0.440 1.00 0.00 O
216
+ ATOM 215 CB GLU A 13 6.912 4.550 1.869 1.00 0.00 C
217
+ ATOM 216 CG GLU A 13 6.339 5.231 3.095 1.00 0.00 C
218
+ ATOM 217 CD GLU A 13 7.375 5.439 4.182 1.00 0.00 C
219
+ ATOM 218 OE1 GLU A 13 7.726 4.453 4.864 1.00 0.00 O
220
+ ATOM 219 OE2 GLU A 13 7.836 6.587 4.351 1.00 0.00 O
221
+ ATOM 220 H GLU A 13 4.904 5.287 0.502 1.00 0.00 H
222
+ ATOM 221 HA GLU A 13 7.425 6.205 0.734 1.00 0.00 H
223
+ ATOM 222 HB2 GLU A 13 6.419 3.731 1.703 1.00 0.00 H
224
+ ATOM 223 HB3 GLU A 13 7.831 4.296 2.049 1.00 0.00 H
225
+ ATOM 224 HG2 GLU A 13 5.966 6.089 2.840 1.00 0.00 H
226
+ ATOM 225 HG3 GLU A 13 5.609 4.697 3.446 1.00 0.00 H
227
+ ATOM 226 N ALA A 14 6.707 4.615 -1.674 1.00 0.00 N
228
+ ATOM 227 CA ALA A 14 7.143 3.860 -2.842 1.00 0.00 C
229
+ ATOM 228 C ALA A 14 8.390 4.482 -3.461 1.00 0.00 C
230
+ ATOM 229 O ALA A 14 8.315 5.495 -4.154 1.00 0.00 O
231
+ ATOM 230 CB ALA A 14 6.026 3.776 -3.869 1.00 0.00 C
232
+ ATOM 231 H ALA A 14 5.971 5.048 -1.779 1.00 0.00 H
233
+ ATOM 232 HA ALA A 14 7.366 2.961 -2.553 1.00 0.00 H
234
+ ATOM 233 HB1 ALA A 14 6.331 3.271 -4.639 1.00 0.00 H
235
+ ATOM 234 HB2 ALA A 14 5.258 3.333 -3.476 1.00 0.00 H
236
+ ATOM 235 HB3 ALA A 14 5.775 4.670 -4.148 1.00 0.00 H
237
+ ATOM 236 N LEU A 15 9.537 3.860 -3.208 1.00 0.00 N
238
+ ATOM 237 CA LEU A 15 10.804 4.343 -3.742 1.00 0.00 C
239
+ ATOM 238 C LEU A 15 11.265 3.463 -4.896 1.00 0.00 C
240
+ ATOM 239 O LEU A 15 12.172 3.825 -5.645 1.00 0.00 O
241
+ ATOM 240 CB LEU A 15 11.872 4.370 -2.645 1.00 0.00 C
242
+ ATOM 241 CG LEU A 15 11.352 4.690 -1.241 1.00 0.00 C
243
+ ATOM 242 CD1 LEU A 15 12.427 4.423 -0.198 1.00 0.00 C
244
+ ATOM 243 CD2 LEU A 15 10.879 6.134 -1.164 1.00 0.00 C
245
+ ATOM 244 H LEU A 15 9.602 3.151 -2.725 1.00 0.00 H
246
+ ATOM 245 HA LEU A 15 10.672 5.246 -4.071 1.00 0.00 H
247
+ ATOM 246 HB2 LEU A 15 12.314 3.507 -2.622 1.00 0.00 H
248
+ ATOM 247 HB3 LEU A 15 12.544 5.027 -2.883 1.00 0.00 H
249
+ ATOM 248 HG LEU A 15 10.597 4.110 -1.055 1.00 0.00 H
250
+ ATOM 249 HD11 LEU A 15 12.081 4.631 0.684 1.00 0.00 H
251
+ ATOM 250 HD12 LEU A 15 12.686 3.489 -0.232 1.00 0.00 H
252
+ ATOM 251 HD13 LEU A 15 13.201 4.979 -0.381 1.00 0.00 H
253
+ ATOM 252 HD21 LEU A 15 10.553 6.321 -0.270 1.00 0.00 H
254
+ ATOM 253 HD22 LEU A 15 11.618 6.728 -1.369 1.00 0.00 H
255
+ ATOM 254 HD23 LEU A 15 10.164 6.275 -1.804 1.00 0.00 H
256
+ ATOM 255 N GLU A 16 10.629 2.304 -5.031 1.00 0.00 N
257
+ ATOM 256 CA GLU A 16 10.969 1.363 -6.096 1.00 0.00 C
258
+ ATOM 257 C GLU A 16 10.051 1.545 -7.300 1.00 0.00 C
259
+ ATOM 258 O GLU A 16 9.057 2.269 -7.232 1.00 0.00 O
260
+ ATOM 259 CB GLU A 16 10.877 -0.075 -5.586 1.00 0.00 C
261
+ ATOM 260 CG GLU A 16 12.024 -0.471 -4.672 1.00 0.00 C
262
+ ATOM 261 CD GLU A 16 13.238 -0.960 -5.437 1.00 0.00 C
263
+ ATOM 262 OE1 GLU A 16 13.584 -0.339 -6.464 1.00 0.00 O
264
+ ATOM 263 OE2 GLU A 16 13.845 -1.964 -5.007 1.00 0.00 O
265
+ ATOM 264 H GLU A 16 9.994 2.041 -4.514 1.00 0.00 H
266
+ ATOM 265 HA GLU A 16 11.881 1.544 -6.374 1.00 0.00 H
267
+ ATOM 266 HB2 GLU A 16 10.040 -0.188 -5.109 1.00 0.00 H
268
+ ATOM 267 HB3 GLU A 16 10.855 -0.679 -6.345 1.00 0.00 H
269
+ ATOM 268 HG2 GLU A 16 12.275 0.290 -4.126 1.00 0.00 H
270
+ ATOM 269 HG3 GLU A 16 11.725 -1.168 -4.067 1.00 0.00 H
271
+ ATOM 270 N GLU A 17 10.389 0.881 -8.402 1.00 0.00 N
272
+ ATOM 271 CA GLU A 17 9.593 0.969 -9.620 1.00 0.00 C
273
+ ATOM 272 C GLU A 17 8.452 -0.044 -9.599 1.00 0.00 C
274
+ ATOM 273 O GLU A 17 7.366 0.221 -10.115 1.00 0.00 O
275
+ ATOM 274 CB GLU A 17 10.473 0.740 -10.851 1.00 0.00 C
276
+ ATOM 275 CG GLU A 17 11.264 -0.556 -10.802 1.00 0.00 C
277
+ ATOM 276 CD GLU A 17 12.760 -0.334 -10.913 1.00 0.00 C
278
+ ATOM 277 OE1 GLU A 17 13.172 0.800 -11.236 1.00 0.00 O
279
+ ATOM 278 OE2 GLU A 17 13.521 -1.296 -10.678 1.00 0.00 O
280
+ ATOM 279 H GLU A 17 11.079 0.372 -8.464 1.00 0.00 H
281
+ ATOM 280 HA GLU A 17 9.212 1.860 -9.666 1.00 0.00 H
282
+ ATOM 281 HB2 GLU A 17 9.913 0.739 -11.643 1.00 0.00 H
283
+ ATOM 282 HB3 GLU A 17 11.090 1.483 -10.941 1.00 0.00 H
284
+ ATOM 283 HG2 GLU A 17 11.070 -1.017 -9.971 1.00 0.00 H
285
+ ATOM 284 HG3 GLU A 17 10.973 -1.136 -11.523 1.00 0.00 H
286
+ ATOM 285 N ASP A 18 8.705 -1.203 -8.997 1.00 0.00 N
287
+ ATOM 286 CA ASP A 18 7.696 -2.255 -8.906 1.00 0.00 C
288
+ ATOM 287 C ASP A 18 6.680 -1.938 -7.815 1.00 0.00 C
289
+ ATOM 288 O ASP A 18 5.845 -2.774 -7.471 1.00 0.00 O
290
+ ATOM 289 CB ASP A 18 8.351 -3.608 -8.614 1.00 0.00 C
291
+ ATOM 290 CG ASP A 18 9.679 -3.470 -7.898 1.00 0.00 C
292
+ ATOM 291 OD1 ASP A 18 10.692 -3.190 -8.573 1.00 0.00 O
293
+ ATOM 292 OD2 ASP A 18 9.707 -3.643 -6.661 1.00 0.00 O
294
+ ATOM 293 H ASP A 18 9.459 -1.401 -8.633 1.00 0.00 H
295
+ ATOM 294 HA ASP A 18 7.239 -2.300 -9.760 1.00 0.00 H
296
+ ATOM 295 HB2 ASP A 18 7.750 -4.144 -8.073 1.00 0.00 H
297
+ ATOM 296 HB3 ASP A 18 8.485 -4.085 -9.448 1.00 0.00 H
298
+ ATOM 297 N GLU A 19 6.763 -0.731 -7.267 1.00 0.00 N
299
+ ATOM 298 CA GLU A 19 5.858 -0.315 -6.207 1.00 0.00 C
300
+ ATOM 299 C GLU A 19 4.815 0.672 -6.717 1.00 0.00 C
301
+ ATOM 300 O GLU A 19 4.757 0.981 -7.908 1.00 0.00 O
302
+ ATOM 301 CB GLU A 19 6.647 0.306 -5.055 1.00 0.00 C
303
+ ATOM 302 CG GLU A 19 7.314 -0.722 -4.155 1.00 0.00 C
304
+ ATOM 303 CD GLU A 19 8.441 -0.135 -3.328 1.00 0.00 C
305
+ ATOM 304 OE1 GLU A 19 8.512 1.106 -3.213 1.00 0.00 O
306
+ ATOM 305 OE2 GLU A 19 9.254 -0.919 -2.793 1.00 0.00 O
307
+ ATOM 306 H GLU A 19 7.340 -0.136 -7.497 1.00 0.00 H
308
+ ATOM 307 HA GLU A 19 5.392 -1.104 -5.889 1.00 0.00 H
309
+ ATOM 308 HB2 GLU A 19 7.326 0.896 -5.418 1.00 0.00 H
310
+ ATOM 309 HB3 GLU A 19 6.050 0.854 -4.522 1.00 0.00 H
311
+ ATOM 310 HG2 GLU A 19 6.649 -1.106 -3.562 1.00 0.00 H
312
+ ATOM 311 HG3 GLU A 19 7.661 -1.446 -4.699 1.00 0.00 H
313
+ ATOM 312 N LEU A 20 3.992 1.159 -5.797 1.00 0.00 N
314
+ ATOM 313 CA LEU A 20 2.939 2.110 -6.121 1.00 0.00 C
315
+ ATOM 314 C LEU A 20 2.924 3.240 -5.099 1.00 0.00 C
316
+ ATOM 315 O LEU A 20 3.110 3.007 -3.905 1.00 0.00 O
317
+ ATOM 316 CB LEU A 20 1.587 1.396 -6.148 1.00 0.00 C
318
+ ATOM 317 CG LEU A 20 0.360 2.306 -6.068 1.00 0.00 C
319
+ ATOM 318 CD1 LEU A 20 -0.089 2.717 -7.461 1.00 0.00 C
320
+ ATOM 319 CD2 LEU A 20 -0.767 1.605 -5.325 1.00 0.00 C
321
+ ATOM 320 H LEU A 20 4.029 0.946 -4.965 1.00 0.00 H
322
+ ATOM 321 HA LEU A 20 3.110 2.489 -6.997 1.00 0.00 H
323
+ ATOM 322 HB2 LEU A 20 1.531 0.874 -6.964 1.00 0.00 H
324
+ ATOM 323 HB3 LEU A 20 1.555 0.770 -5.408 1.00 0.00 H
325
+ ATOM 324 HG LEU A 20 0.599 3.108 -5.578 1.00 0.00 H
326
+ ATOM 325 HD11 LEU A 20 -0.867 3.293 -7.394 1.00 0.00 H
327
+ ATOM 326 HD12 LEU A 20 0.629 3.195 -7.905 1.00 0.00 H
328
+ ATOM 327 HD13 LEU A 20 -0.316 1.926 -7.974 1.00 0.00 H
329
+ ATOM 328 HD21 LEU A 20 -1.539 2.191 -5.280 1.00 0.00 H
330
+ ATOM 329 HD22 LEU A 20 -1.006 0.790 -5.794 1.00 0.00 H
331
+ ATOM 330 HD23 LEU A 20 -0.475 1.386 -4.426 1.00 0.00 H
332
+ ATOM 331 N GLY A 21 2.718 4.463 -5.572 1.00 0.00 N
333
+ ATOM 332 CA GLY A 21 2.707 5.600 -4.677 1.00 0.00 C
334
+ ATOM 333 C GLY A 21 1.374 6.317 -4.613 1.00 0.00 C
335
+ ATOM 334 O GLY A 21 0.778 6.643 -5.640 1.00 0.00 O
336
+ ATOM 335 H GLY A 21 2.584 4.651 -6.401 1.00 0.00 H
337
+ ATOM 336 HA2 GLY A 21 2.947 5.301 -3.786 1.00 0.00 H
338
+ ATOM 337 HA3 GLY A 21 3.390 6.229 -4.959 1.00 0.00 H
339
+ ATOM 338 N PHE A 22 0.924 6.580 -3.391 1.00 0.00 N
340
+ ATOM 339 CA PHE A 22 -0.329 7.286 -3.158 1.00 0.00 C
341
+ ATOM 340 C PHE A 22 -0.060 8.612 -2.460 1.00 0.00 C
342
+ ATOM 341 O PHE A 22 1.086 8.952 -2.174 1.00 0.00 O
343
+ ATOM 342 CB PHE A 22 -1.278 6.451 -2.299 1.00 0.00 C
344
+ ATOM 343 CG PHE A 22 -0.595 5.407 -1.465 1.00 0.00 C
345
+ ATOM 344 CD1 PHE A 22 0.388 5.760 -0.553 1.00 0.00 C
346
+ ATOM 345 CD2 PHE A 22 -0.942 4.073 -1.588 1.00 0.00 C
347
+ ATOM 346 CE1 PHE A 22 1.012 4.800 0.217 1.00 0.00 C
348
+ ATOM 347 CE2 PHE A 22 -0.322 3.109 -0.820 1.00 0.00 C
349
+ ATOM 348 CZ PHE A 22 0.657 3.473 0.084 1.00 0.00 C
350
+ ATOM 349 H PHE A 22 1.338 6.353 -2.672 1.00 0.00 H
351
+ ATOM 350 HA PHE A 22 -0.745 7.446 -4.019 1.00 0.00 H
352
+ ATOM 351 HB2 PHE A 22 -1.775 7.044 -1.714 1.00 0.00 H
353
+ ATOM 352 HB3 PHE A 22 -1.924 6.017 -2.878 1.00 0.00 H
354
+ ATOM 353 HD1 PHE A 22 0.629 6.653 -0.459 1.00 0.00 H
355
+ ATOM 354 HD2 PHE A 22 -1.601 3.823 -2.195 1.00 0.00 H
356
+ ATOM 355 HE1 PHE A 22 1.671 5.047 0.825 1.00 0.00 H
357
+ ATOM 356 HE2 PHE A 22 -0.563 2.215 -0.911 1.00 0.00 H
358
+ ATOM 357 HZ PHE A 22 1.076 2.825 0.602 1.00 0.00 H
359
+ ATOM 358 N ARG A 23 -1.119 9.359 -2.186 1.00 0.00 N
360
+ ATOM 359 CA ARG A 23 -0.978 10.645 -1.517 1.00 0.00 C
361
+ ATOM 360 C ARG A 23 -1.932 10.768 -0.333 1.00 0.00 C
362
+ ATOM 361 O ARG A 23 -2.758 9.887 -0.095 1.00 0.00 O
363
+ ATOM 362 CB ARG A 23 -1.199 11.776 -2.515 1.00 0.00 C
364
+ ATOM 363 CG ARG A 23 -0.144 11.804 -3.609 1.00 0.00 C
365
+ ATOM 364 CD ARG A 23 -0.632 11.134 -4.881 1.00 0.00 C
366
+ ATOM 365 NE ARG A 23 0.452 10.466 -5.598 1.00 0.00 N
367
+ ATOM 366 CZ ARG A 23 0.677 10.610 -6.901 1.00 0.00 C
368
+ ATOM 367 NH1 ARG A 23 -0.101 11.397 -7.632 1.00 0.00 N
369
+ ATOM 368 NH2 ARG A 23 1.684 9.966 -7.475 1.00 0.00 N
370
+ ATOM 369 H ARG A 23 -1.928 9.141 -2.378 1.00 0.00 H
371
+ ATOM 370 HA ARG A 23 -0.076 10.708 -1.166 1.00 0.00 H
372
+ ATOM 371 HB2 ARG A 23 -2.076 11.680 -2.918 1.00 0.00 H
373
+ ATOM 372 HB3 ARG A 23 -1.194 12.624 -2.044 1.00 0.00 H
374
+ ATOM 373 HG2 ARG A 23 0.099 12.723 -3.801 1.00 0.00 H
375
+ ATOM 374 HG3 ARG A 23 0.658 11.358 -3.296 1.00 0.00 H
376
+ ATOM 375 HD2 ARG A 23 -1.320 10.487 -4.661 1.00 0.00 H
377
+ ATOM 376 HD3 ARG A 23 -1.040 11.797 -5.459 1.00 0.00 H
378
+ ATOM 377 HE ARG A 23 0.975 9.950 -5.151 1.00 0.00 H
379
+ ATOM 378 HH11 ARG A 23 -0.755 11.817 -7.264 1.00 0.00 H
380
+ ATOM 379 HH12 ARG A 23 0.048 11.487 -8.474 1.00 0.00 H
381
+ ATOM 380 HH21 ARG A 23 2.192 9.455 -7.005 1.00 0.00 H
382
+ ATOM 381 HH22 ARG A 23 1.830 10.059 -8.317 1.00 0.00 H
383
+ ATOM 382 N SER A 24 -1.800 11.864 0.409 1.00 0.00 N
384
+ ATOM 383 CA SER A 24 -2.638 12.115 1.578 1.00 0.00 C
385
+ ATOM 384 C SER A 24 -4.120 11.939 1.255 1.00 0.00 C
386
+ ATOM 385 O SER A 24 -4.603 12.405 0.223 1.00 0.00 O
387
+ ATOM 386 CB SER A 24 -2.387 13.526 2.112 1.00 0.00 C
388
+ ATOM 387 OG SER A 24 -2.727 14.505 1.145 1.00 0.00 O
389
+ ATOM 388 H SER A 24 -1.223 12.482 0.249 1.00 0.00 H
390
+ ATOM 389 HA SER A 24 -2.400 11.464 2.257 1.00 0.00 H
391
+ ATOM 390 HB2 SER A 24 -2.909 13.668 2.917 1.00 0.00 H
392
+ ATOM 391 HB3 SER A 24 -1.454 13.621 2.358 1.00 0.00 H
393
+ ATOM 392 HG SER A 24 -3.378 14.234 0.689 1.00 0.00 H
394
+ ATOM 393 N GLY A 25 -4.833 11.268 2.156 1.00 0.00 N
395
+ ATOM 394 CA GLY A 25 -6.256 11.037 1.974 1.00 0.00 C
396
+ ATOM 395 C GLY A 25 -6.588 10.373 0.652 1.00 0.00 C
397
+ ATOM 396 O GLY A 25 -7.346 10.921 -0.149 1.00 0.00 O
398
+ ATOM 397 H GLY A 25 -4.507 10.939 2.881 1.00 0.00 H
399
+ ATOM 398 HA2 GLY A 25 -6.583 10.482 2.699 1.00 0.00 H
400
+ ATOM 399 HA3 GLY A 25 -6.725 11.884 2.031 1.00 0.00 H
401
+ ATOM 400 N GLU A 26 -6.026 9.190 0.419 1.00 0.00 N
402
+ ATOM 401 CA GLU A 26 -6.277 8.459 -0.819 1.00 0.00 C
403
+ ATOM 402 C GLU A 26 -6.735 7.032 -0.542 1.00 0.00 C
404
+ ATOM 403 O GLU A 26 -6.358 6.432 0.462 1.00 0.00 O
405
+ ATOM 404 CB GLU A 26 -5.020 8.440 -1.690 1.00 0.00 C
406
+ ATOM 405 CG GLU A 26 -4.736 9.762 -2.385 1.00 0.00 C
407
+ ATOM 406 CD GLU A 26 -5.712 10.051 -3.509 1.00 0.00 C
408
+ ATOM 407 OE1 GLU A 26 -5.636 9.368 -4.552 1.00 0.00 O
409
+ ATOM 408 OE2 GLU A 26 -6.553 10.961 -3.346 1.00 0.00 O
410
+ ATOM 409 H GLU A 26 -5.495 8.793 0.967 1.00 0.00 H
411
+ ATOM 410 HA GLU A 26 -6.989 8.919 -1.292 1.00 0.00 H
412
+ ATOM 411 HB2 GLU A 26 -4.258 8.204 -1.138 1.00 0.00 H
413
+ ATOM 412 HB3 GLU A 26 -5.111 7.745 -2.360 1.00 0.00 H
414
+ ATOM 413 HG2 GLU A 26 -4.775 10.480 -1.734 1.00 0.00 H
415
+ ATOM 414 HG3 GLU A 26 -3.833 9.750 -2.740 1.00 0.00 H
416
+ ATOM 415 N VAL A 27 -7.550 6.495 -1.448 1.00 0.00 N
417
+ ATOM 416 CA VAL A 27 -8.061 5.135 -1.313 1.00 0.00 C
418
+ ATOM 417 C VAL A 27 -7.451 4.219 -2.371 1.00 0.00 C
419
+ ATOM 418 O VAL A 27 -7.435 4.549 -3.557 1.00 0.00 O
420
+ ATOM 419 CB VAL A 27 -9.597 5.094 -1.434 1.00 0.00 C
421
+ ATOM 420 CG1 VAL A 27 -10.110 3.670 -1.273 1.00 0.00 C
422
+ ATOM 421 CG2 VAL A 27 -10.240 6.018 -0.411 1.00 0.00 C
423
+ ATOM 422 H VAL A 27 -7.820 6.907 -2.153 1.00 0.00 H
424
+ ATOM 423 HA VAL A 27 -7.809 4.823 -0.430 1.00 0.00 H
425
+ ATOM 424 HB VAL A 27 -9.842 5.406 -2.319 1.00 0.00 H
426
+ ATOM 425 HG11 VAL A 27 -11.077 3.663 -1.352 1.00 0.00 H
427
+ ATOM 426 HG12 VAL A 27 -9.726 3.107 -1.963 1.00 0.00 H
428
+ ATOM 427 HG13 VAL A 27 -9.855 3.331 -0.401 1.00 0.00 H
429
+ ATOM 428 HG21 VAL A 27 -11.205 5.980 -0.501 1.00 0.00 H
430
+ ATOM 429 HG22 VAL A 27 -9.988 5.737 0.483 1.00 0.00 H
431
+ ATOM 430 HG23 VAL A 27 -9.938 6.927 -0.561 1.00 0.00 H
432
+ ATOM 431 N VAL A 28 -6.945 3.069 -1.933 1.00 0.00 N
433
+ ATOM 432 CA VAL A 28 -6.327 2.108 -2.841 1.00 0.00 C
434
+ ATOM 433 C VAL A 28 -6.903 0.708 -2.646 1.00 0.00 C
435
+ ATOM 434 O VAL A 28 -7.184 0.295 -1.524 1.00 0.00 O
436
+ ATOM 435 CB VAL A 28 -4.800 2.053 -2.633 1.00 0.00 C
437
+ ATOM 436 CG1 VAL A 28 -4.147 1.152 -3.669 1.00 0.00 C
438
+ ATOM 437 CG2 VAL A 28 -4.203 3.450 -2.681 1.00 0.00 C
439
+ ATOM 438 H VAL A 28 -6.950 2.826 -1.108 1.00 0.00 H
440
+ ATOM 439 HA VAL A 28 -6.520 2.408 -3.743 1.00 0.00 H
441
+ ATOM 440 HB VAL A 28 -4.626 1.678 -1.755 1.00 0.00 H
442
+ ATOM 441 HG11 VAL A 28 -3.189 1.131 -3.522 1.00 0.00 H
443
+ ATOM 442 HG12 VAL A 28 -4.506 0.254 -3.590 1.00 0.00 H
444
+ ATOM 443 HG13 VAL A 28 -4.329 1.495 -4.558 1.00 0.00 H
445
+ ATOM 444 HG21 VAL A 28 -3.244 3.397 -2.549 1.00 0.00 H
446
+ ATOM 445 HG22 VAL A 28 -4.388 3.852 -3.544 1.00 0.00 H
447
+ ATOM 446 HG23 VAL A 28 -4.596 3.994 -1.981 1.00 0.00 H
448
+ ATOM 447 N GLU A 29 -7.066 -0.024 -3.746 1.00 0.00 N
449
+ ATOM 448 CA GLU A 29 -7.597 -1.383 -3.687 1.00 0.00 C
450
+ ATOM 449 C GLU A 29 -6.454 -2.392 -3.621 1.00 0.00 C
451
+ ATOM 450 O GLU A 29 -5.693 -2.543 -4.578 1.00 0.00 O
452
+ ATOM 451 CB GLU A 29 -8.480 -1.667 -4.904 1.00 0.00 C
453
+ ATOM 452 CG GLU A 29 -9.391 -2.872 -4.727 1.00 0.00 C
454
+ ATOM 453 CD GLU A 29 -10.214 -3.170 -5.966 1.00 0.00 C
455
+ ATOM 454 OE1 GLU A 29 -10.522 -2.220 -6.716 1.00 0.00 O
456
+ ATOM 455 OE2 GLU A 29 -10.551 -4.352 -6.185 1.00 0.00 O
457
+ ATOM 456 H GLU A 29 -6.874 0.249 -4.539 1.00 0.00 H
458
+ ATOM 457 HA GLU A 29 -8.138 -1.468 -2.886 1.00 0.00 H
459
+ ATOM 458 HB2 GLU A 29 -9.023 -0.885 -5.090 1.00 0.00 H
460
+ ATOM 459 HB3 GLU A 29 -7.914 -1.810 -5.679 1.00 0.00 H
461
+ ATOM 460 HG2 GLU A 29 -8.854 -3.649 -4.505 1.00 0.00 H
462
+ ATOM 461 HG3 GLU A 29 -9.987 -2.715 -3.978 1.00 0.00 H
463
+ ATOM 462 N VAL A 30 -6.332 -3.075 -2.487 1.00 0.00 N
464
+ ATOM 463 CA VAL A 30 -5.272 -4.061 -2.303 1.00 0.00 C
465
+ ATOM 464 C VAL A 30 -5.633 -5.387 -2.964 1.00 0.00 C
466
+ ATOM 465 O VAL A 30 -6.770 -5.850 -2.873 1.00 0.00 O
467
+ ATOM 466 CB VAL A 30 -4.974 -4.305 -0.810 1.00 0.00 C
468
+ ATOM 467 CG1 VAL A 30 -3.943 -5.410 -0.637 1.00 0.00 C
469
+ ATOM 468 CG2 VAL A 30 -4.498 -3.022 -0.146 1.00 0.00 C
470
+ ATOM 469 H VAL A 30 -6.854 -2.982 -1.810 1.00 0.00 H
471
+ ATOM 470 HA VAL A 30 -4.478 -3.698 -2.725 1.00 0.00 H
472
+ ATOM 471 HB VAL A 30 -5.796 -4.589 -0.379 1.00 0.00 H
473
+ ATOM 472 HG11 VAL A 30 -3.771 -5.547 0.308 1.00 0.00 H
474
+ ATOM 473 HG12 VAL A 30 -4.281 -6.232 -1.026 1.00 0.00 H
475
+ ATOM 474 HG13 VAL A 30 -3.119 -5.157 -1.082 1.00 0.00 H
476
+ ATOM 475 HG21 VAL A 30 -4.315 -3.191 0.791 1.00 0.00 H
477
+ ATOM 476 HG22 VAL A 30 -3.689 -2.713 -0.582 1.00 0.00 H
478
+ ATOM 477 HG23 VAL A 30 -5.186 -2.343 -0.223 1.00 0.00 H
479
+ ATOM 478 N LEU A 31 -4.655 -5.989 -3.632 1.00 0.00 N
480
+ ATOM 479 CA LEU A 31 -4.863 -7.259 -4.316 1.00 0.00 C
481
+ ATOM 480 C LEU A 31 -4.277 -8.418 -3.515 1.00 0.00 C
482
+ ATOM 481 O LEU A 31 -4.697 -9.565 -3.673 1.00 0.00 O
483
+ ATOM 482 CB LEU A 31 -4.231 -7.218 -5.707 1.00 0.00 C
484
+ ATOM 483 CG LEU A 31 -5.223 -7.197 -6.870 1.00 0.00 C
485
+ ATOM 484 CD1 LEU A 31 -4.639 -6.445 -8.056 1.00 0.00 C
486
+ ATOM 485 CD2 LEU A 31 -5.602 -8.615 -7.270 1.00 0.00 C
487
+ ATOM 486 H LEU A 31 -3.857 -5.675 -3.701 1.00 0.00 H
488
+ ATOM 487 HA LEU A 31 -5.819 -7.400 -4.402 1.00 0.00 H
489
+ ATOM 488 HB2 LEU A 31 -3.667 -6.431 -5.767 1.00 0.00 H
490
+ ATOM 489 HB3 LEU A 31 -3.653 -7.990 -5.807 1.00 0.00 H
491
+ ATOM 490 HG LEU A 31 -6.025 -6.735 -6.581 1.00 0.00 H
492
+ ATOM 491 HD11 LEU A 31 -5.280 -6.441 -8.784 1.00 0.00 H
493
+ ATOM 492 HD12 LEU A 31 -4.441 -5.532 -7.795 1.00 0.00 H
494
+ ATOM 493 HD13 LEU A 31 -3.823 -6.882 -8.346 1.00 0.00 H
495
+ ATOM 494 HD21 LEU A 31 -6.231 -8.586 -8.008 1.00 0.00 H
496
+ ATOM 495 HD22 LEU A 31 -4.806 -9.098 -7.543 1.00 0.00 H
497
+ ATOM 496 HD23 LEU A 31 -6.011 -9.066 -6.515 1.00 0.00 H
498
+ ATOM 497 N ASP A 32 -3.304 -8.118 -2.658 1.00 0.00 N
499
+ ATOM 498 CA ASP A 32 -2.669 -9.148 -1.843 1.00 0.00 C
500
+ ATOM 499 C ASP A 32 -2.122 -8.573 -0.539 1.00 0.00 C
501
+ ATOM 500 O ASP A 32 -0.988 -8.096 -0.485 1.00 0.00 O
502
+ ATOM 501 CB ASP A 32 -1.541 -9.823 -2.627 1.00 0.00 C
503
+ ATOM 502 CG ASP A 32 -1.646 -11.336 -2.600 1.00 0.00 C
504
+ ATOM 503 OD1 ASP A 32 -1.969 -11.890 -1.528 1.00 0.00 O
505
+ ATOM 504 OD2 ASP A 32 -1.404 -11.966 -3.651 1.00 0.00 O
506
+ ATOM 505 H ASP A 32 -2.998 -7.324 -2.534 1.00 0.00 H
507
+ ATOM 506 HA ASP A 32 -3.346 -9.806 -1.621 1.00 0.00 H
508
+ ATOM 507 HB2 ASP A 32 -1.561 -9.516 -3.547 1.00 0.00 H
509
+ ATOM 508 HB3 ASP A 32 -0.686 -9.554 -2.256 1.00 0.00 H
510
+ ATOM 509 N SER A 33 -2.934 -8.638 0.512 1.00 0.00 N
511
+ ATOM 510 CA SER A 33 -2.538 -8.140 1.827 1.00 0.00 C
512
+ ATOM 511 C SER A 33 -1.777 -9.197 2.590 1.00 0.00 C
513
+ ATOM 512 O SER A 33 -1.425 -8.995 3.753 1.00 0.00 O
514
+ ATOM 513 CB SER A 33 -3.765 -7.697 2.625 1.00 0.00 C
515
+ ATOM 514 OG SER A 33 -4.880 -8.527 2.351 1.00 0.00 O
516
+ ATOM 515 H SER A 33 -3.727 -8.970 0.484 1.00 0.00 H
517
+ ATOM 516 HA SER A 33 -1.958 -7.374 1.697 1.00 0.00 H
518
+ ATOM 517 HB2 SER A 33 -3.564 -7.723 3.574 1.00 0.00 H
519
+ ATOM 518 HB3 SER A 33 -3.982 -6.777 2.406 1.00 0.00 H
520
+ ATOM 519 HG SER A 33 -5.563 -8.211 2.723 1.00 0.00 H
521
+ ATOM 520 N SER A 34 -1.489 -10.315 1.939 1.00 0.00 N
522
+ ATOM 521 CA SER A 34 -0.733 -11.346 2.607 1.00 0.00 C
523
+ ATOM 522 C SER A 34 0.731 -10.946 2.611 1.00 0.00 C
524
+ ATOM 523 O SER A 34 1.368 -10.865 1.560 1.00 0.00 O
525
+ ATOM 524 CB SER A 34 -0.918 -12.693 1.905 1.00 0.00 C
526
+ ATOM 525 OG SER A 34 -2.154 -13.288 2.262 1.00 0.00 O
527
+ ATOM 526 H SER A 34 -1.718 -10.489 1.129 1.00 0.00 H
528
+ ATOM 527 HA SER A 34 -1.050 -11.443 3.519 1.00 0.00 H
529
+ ATOM 528 HB2 SER A 34 -0.881 -12.568 0.944 1.00 0.00 H
530
+ ATOM 529 HB3 SER A 34 -0.189 -13.287 2.142 1.00 0.00 H
531
+ ATOM 530 HG SER A 34 -2.236 -14.024 1.865 1.00 0.00 H
532
+ ATOM 531 N ASN A 35 1.230 -10.692 3.813 1.00 0.00 N
533
+ ATOM 532 CA ASN A 35 2.608 -10.273 4.051 1.00 0.00 C
534
+ ATOM 533 C ASN A 35 2.689 -9.604 5.420 1.00 0.00 C
535
+ ATOM 534 O ASN A 35 1.681 -9.110 5.926 1.00 0.00 O
536
+ ATOM 535 CB ASN A 35 3.065 -9.291 2.979 1.00 0.00 C
537
+ ATOM 536 CG ASN A 35 3.963 -9.922 1.937 1.00 0.00 C
538
+ ATOM 537 OD1 ASN A 35 4.888 -10.668 2.260 1.00 0.00 O
539
+ ATOM 538 ND2 ASN A 35 3.686 -9.621 0.673 1.00 0.00 N
540
+ ATOM 539 H ASN A 35 0.766 -10.760 4.534 1.00 0.00 H
541
+ ATOM 540 HA ASN A 35 3.186 -11.051 4.021 1.00 0.00 H
542
+ ATOM 541 HB2 ASN A 35 2.286 -8.914 2.541 1.00 0.00 H
543
+ ATOM 542 HB3 ASN A 35 3.536 -8.556 3.402 1.00 0.00 H
544
+ ATOM 543 HD21 ASN A 35 4.162 -9.952 0.038 1.00 0.00 H
545
+ ATOM 544 HD22 ASN A 35 3.030 -9.095 0.490 1.00 0.00 H
546
+ ATOM 545 N PRO A 36 3.869 -9.586 6.054 1.00 0.00 N
547
+ ATOM 546 CA PRO A 36 4.030 -8.987 7.369 1.00 0.00 C
548
+ ATOM 547 C PRO A 36 4.444 -7.518 7.328 1.00 0.00 C
549
+ ATOM 548 O PRO A 36 4.833 -6.957 8.353 1.00 0.00 O
550
+ ATOM 549 CB PRO A 36 5.142 -9.841 7.969 1.00 0.00 C
551
+ ATOM 550 CG PRO A 36 6.006 -10.211 6.803 1.00 0.00 C
552
+ ATOM 551 CD PRO A 36 5.132 -10.166 5.568 1.00 0.00 C
553
+ ATOM 552 HA PRO A 36 3.200 -8.978 7.871 1.00 0.00 H
554
+ ATOM 553 HB2 PRO A 36 5.644 -9.348 8.637 1.00 0.00 H
555
+ ATOM 554 HB3 PRO A 36 4.784 -10.629 8.407 1.00 0.00 H
556
+ ATOM 555 HG2 PRO A 36 6.750 -9.594 6.719 1.00 0.00 H
557
+ ATOM 556 HG3 PRO A 36 6.383 -11.096 6.924 1.00 0.00 H
558
+ ATOM 557 HD2 PRO A 36 5.529 -9.621 4.870 1.00 0.00 H
559
+ ATOM 558 HD3 PRO A 36 4.997 -11.051 5.195 1.00 0.00 H
560
+ ATOM 559 N SER A 37 4.361 -6.892 6.155 1.00 0.00 N
561
+ ATOM 560 CA SER A 37 4.736 -5.484 6.032 1.00 0.00 C
562
+ ATOM 561 C SER A 37 4.360 -4.899 4.671 1.00 0.00 C
563
+ ATOM 562 O SER A 37 3.548 -3.980 4.589 1.00 0.00 O
564
+ ATOM 563 CB SER A 37 6.238 -5.319 6.264 1.00 0.00 C
565
+ ATOM 564 OG SER A 37 6.513 -4.998 7.617 1.00 0.00 O
566
+ ATOM 565 H SER A 37 4.093 -7.260 5.425 1.00 0.00 H
567
+ ATOM 566 HA SER A 37 4.240 -4.996 6.708 1.00 0.00 H
568
+ ATOM 567 HB2 SER A 37 6.697 -6.139 6.023 1.00 0.00 H
569
+ ATOM 568 HB3 SER A 37 6.583 -4.620 5.686 1.00 0.00 H
570
+ ATOM 569 HG SER A 37 5.885 -5.272 8.103 1.00 0.00 H
571
+ ATOM 570 N TRP A 38 4.972 -5.414 3.610 1.00 0.00 N
572
+ ATOM 571 CA TRP A 38 4.710 -4.914 2.262 1.00 0.00 C
573
+ ATOM 572 C TRP A 38 3.679 -5.766 1.528 1.00 0.00 C
574
+ ATOM 573 O TRP A 38 3.899 -6.953 1.291 1.00 0.00 O
575
+ ATOM 574 CB TRP A 38 6.009 -4.883 1.455 1.00 0.00 C
576
+ ATOM 575 CG TRP A 38 6.805 -3.628 1.642 1.00 0.00 C
577
+ ATOM 576 CD1 TRP A 38 7.714 -3.373 2.627 1.00 0.00 C
578
+ ATOM 577 CD2 TRP A 38 6.765 -2.459 0.818 1.00 0.00 C
579
+ ATOM 578 NE1 TRP A 38 8.242 -2.115 2.466 1.00 0.00 N
580
+ ATOM 579 CE2 TRP A 38 7.675 -1.534 1.362 1.00 0.00 C
581
+ ATOM 580 CE3 TRP A 38 6.048 -2.103 -0.328 1.00 0.00 C
582
+ ATOM 581 CZ2 TRP A 38 7.886 -0.278 0.800 1.00 0.00 C
583
+ ATOM 582 CZ3 TRP A 38 6.259 -0.856 -0.884 1.00 0.00 C
584
+ ATOM 583 CH2 TRP A 38 7.171 0.043 -0.320 1.00 0.00 C
585
+ ATOM 584 H TRP A 38 5.544 -6.055 3.648 1.00 0.00 H
586
+ ATOM 585 HA TRP A 38 4.351 -4.017 2.350 1.00 0.00 H
587
+ ATOM 586 HB2 TRP A 38 6.555 -5.644 1.708 1.00 0.00 H
588
+ ATOM 587 HB3 TRP A 38 5.798 -4.985 0.514 1.00 0.00 H
589
+ ATOM 588 HD1 TRP A 38 7.943 -3.964 3.308 1.00 0.00 H
590
+ ATOM 589 HE1 TRP A 38 8.832 -1.751 2.975 1.00 0.00 H
591
+ ATOM 590 HE3 TRP A 38 5.440 -2.695 -0.709 1.00 0.00 H
592
+ ATOM 591 HZ2 TRP A 38 8.492 0.321 1.173 1.00 0.00 H
593
+ ATOM 592 HZ3 TRP A 38 5.787 -0.610 -1.646 1.00 0.00 H
594
+ ATOM 593 HH2 TRP A 38 7.293 0.876 -0.715 1.00 0.00 H
595
+ ATOM 594 N TRP A 39 2.564 -5.145 1.143 1.00 0.00 N
596
+ ATOM 595 CA TRP A 39 1.517 -5.849 0.406 1.00 0.00 C
597
+ ATOM 596 C TRP A 39 1.447 -5.346 -1.033 1.00 0.00 C
598
+ ATOM 597 O TRP A 39 1.711 -4.174 -1.302 1.00 0.00 O
599
+ ATOM 598 CB TRP A 39 0.138 -5.668 1.052 1.00 0.00 C
600
+ ATOM 599 CG TRP A 39 0.069 -5.982 2.514 1.00 0.00 C
601
+ ATOM 600 CD1 TRP A 39 0.906 -6.785 3.223 1.00 0.00 C
602
+ ATOM 601 CD2 TRP A 39 -0.917 -5.511 3.442 1.00 0.00 C
603
+ ATOM 602 NE1 TRP A 39 0.499 -6.855 4.531 1.00 0.00 N
604
+ ATOM 603 CE2 TRP A 39 -0.613 -6.074 4.693 1.00 0.00 C
605
+ ATOM 604 CE3 TRP A 39 -2.026 -4.666 3.335 1.00 0.00 C
606
+ ATOM 605 CZ2 TRP A 39 -1.377 -5.823 5.830 1.00 0.00 C
607
+ ATOM 606 CZ3 TRP A 39 -2.783 -4.415 4.464 1.00 0.00 C
608
+ ATOM 607 CH2 TRP A 39 -2.455 -4.991 5.697 1.00 0.00 C
609
+ ATOM 608 H TRP A 39 2.395 -4.316 1.299 1.00 0.00 H
610
+ ATOM 609 HA TRP A 39 1.749 -6.791 0.424 1.00 0.00 H
611
+ ATOM 610 HB2 TRP A 39 -0.147 -4.750 0.920 1.00 0.00 H
612
+ ATOM 611 HB3 TRP A 39 -0.498 -6.232 0.585 1.00 0.00 H
613
+ ATOM 612 HD1 TRP A 39 1.647 -7.223 2.872 1.00 0.00 H
614
+ ATOM 613 HE1 TRP A 39 0.881 -7.315 5.149 1.00 0.00 H
615
+ ATOM 614 HE3 TRP A 39 -2.250 -4.280 2.519 1.00 0.00 H
616
+ ATOM 615 HZ2 TRP A 39 -1.162 -6.207 6.649 1.00 0.00 H
617
+ ATOM 616 HZ3 TRP A 39 -3.522 -3.854 4.403 1.00 0.00 H
618
+ ATOM 617 HH2 TRP A 39 -2.981 -4.804 6.441 1.00 0.00 H
619
+ ATOM 618 N THR A 40 1.080 -6.234 -1.950 1.00 0.00 N
620
+ ATOM 619 CA THR A 40 0.961 -5.873 -3.359 1.00 0.00 C
621
+ ATOM 620 C THR A 40 -0.463 -5.425 -3.689 1.00 0.00 C
622
+ ATOM 621 O THR A 40 -1.414 -6.193 -3.543 1.00 0.00 O
623
+ ATOM 622 CB THR A 40 1.346 -7.050 -4.277 1.00 0.00 C
624
+ ATOM 623 OG1 THR A 40 2.692 -7.460 -4.010 1.00 0.00 O
625
+ ATOM 624 CG2 THR A 40 1.212 -6.662 -5.743 1.00 0.00 C
626
+ ATOM 625 H THR A 40 0.894 -7.056 -1.776 1.00 0.00 H
627
+ ATOM 626 HA THR A 40 1.575 -5.139 -3.517 1.00 0.00 H
628
+ ATOM 627 HB THR A 40 0.741 -7.786 -4.095 1.00 0.00 H
629
+ ATOM 628 HG1 THR A 40 2.936 -8.015 -4.591 1.00 0.00 H
630
+ ATOM 629 HG21 THR A 40 1.459 -7.416 -6.301 1.00 0.00 H
631
+ ATOM 630 HG22 THR A 40 0.294 -6.410 -5.929 1.00 0.00 H
632
+ ATOM 631 HG23 THR A 40 1.798 -5.913 -5.935 1.00 0.00 H
633
+ ATOM 632 N GLY A 41 -0.601 -4.178 -4.134 1.00 0.00 N
634
+ ATOM 633 CA GLY A 41 -1.911 -3.648 -4.479 1.00 0.00 C
635
+ ATOM 634 C GLY A 41 -1.859 -2.741 -5.695 1.00 0.00 C
636
+ ATOM 635 O GLY A 41 -0.858 -2.719 -6.408 1.00 0.00 O
637
+ ATOM 636 H GLY A 41 0.050 -3.627 -4.242 1.00 0.00 H
638
+ ATOM 637 HA2 GLY A 41 -2.521 -4.383 -4.651 1.00 0.00 H
639
+ ATOM 638 HA3 GLY A 41 -2.268 -3.154 -3.724 1.00 0.00 H
640
+ ATOM 639 N ARG A 42 -2.934 -1.993 -5.938 1.00 0.00 N
641
+ ATOM 640 CA ARG A 42 -2.979 -1.089 -7.084 1.00 0.00 C
642
+ ATOM 641 C ARG A 42 -3.887 0.112 -6.824 1.00 0.00 C
643
+ ATOM 642 O ARG A 42 -4.999 -0.031 -6.314 1.00 0.00 O
644
+ ATOM 643 CB ARG A 42 -3.442 -1.837 -8.338 1.00 0.00 C
645
+ ATOM 644 CG ARG A 42 -4.761 -2.569 -8.162 1.00 0.00 C
646
+ ATOM 645 CD ARG A 42 -5.567 -2.580 -9.451 1.00 0.00 C
647
+ ATOM 646 NE ARG A 42 -6.586 -3.625 -9.448 1.00 0.00 N
648
+ ATOM 647 CZ ARG A 42 -6.571 -4.673 -10.265 1.00 0.00 C
649
+ ATOM 648 NH1 ARG A 42 -5.602 -4.808 -11.161 1.00 0.00 N
650
+ ATOM 649 NH2 ARG A 42 -7.528 -5.587 -10.188 1.00 0.00 N
651
+ ATOM 650 H ARG A 42 -3.644 -1.994 -5.453 1.00 0.00 H
652
+ ATOM 651 HA ARG A 42 -2.079 -0.755 -7.226 1.00 0.00 H
653
+ ATOM 652 HB2 ARG A 42 -3.527 -1.205 -9.069 1.00 0.00 H
654
+ ATOM 653 HB3 ARG A 42 -2.759 -2.476 -8.594 1.00 0.00 H
655
+ ATOM 654 HG2 ARG A 42 -4.591 -3.481 -7.877 1.00 0.00 H
656
+ ATOM 655 HG3 ARG A 42 -5.277 -2.144 -7.460 1.00 0.00 H
657
+ ATOM 656 HD2 ARG A 42 -5.991 -1.716 -9.574 1.00 0.00 H
658
+ ATOM 657 HD3 ARG A 42 -4.970 -2.713 -10.204 1.00 0.00 H
659
+ ATOM 658 HE ARG A 42 -7.233 -3.559 -8.885 1.00 0.00 H
660
+ ATOM 659 HH11 ARG A 42 -4.980 -4.216 -11.215 1.00 0.00 H
661
+ ATOM 660 HH12 ARG A 42 -5.595 -5.487 -11.688 1.00 0.00 H
662
+ ATOM 661 HH21 ARG A 42 -8.158 -5.502 -9.609 1.00 0.00 H
663
+ ATOM 662 HH22 ARG A 42 -7.518 -6.265 -10.717 1.00 0.00 H
664
+ ATOM 663 N LEU A 43 -3.400 1.296 -7.194 1.00 0.00 N
665
+ ATOM 664 CA LEU A 43 -4.152 2.536 -7.020 1.00 0.00 C
666
+ ATOM 665 C LEU A 43 -4.814 2.932 -8.334 1.00 0.00 C
667
+ ATOM 666 O LEU A 43 -4.130 3.247 -9.307 1.00 0.00 O
668
+ ATOM 667 CB LEU A 43 -3.218 3.656 -6.547 1.00 0.00 C
669
+ ATOM 668 CG LEU A 43 -3.900 4.957 -6.111 1.00 0.00 C
670
+ ATOM 669 CD1 LEU A 43 -3.025 5.706 -5.122 1.00 0.00 C
671
+ ATOM 670 CD2 LEU A 43 -4.205 5.836 -7.316 1.00 0.00 C
672
+ ATOM 671 H LEU A 43 -2.625 1.402 -7.552 1.00 0.00 H
673
+ ATOM 672 HA LEU A 43 -4.839 2.395 -6.350 1.00 0.00 H
674
+ ATOM 673 HB2 LEU A 43 -2.692 3.322 -5.804 1.00 0.00 H
675
+ ATOM 674 HB3 LEU A 43 -2.598 3.861 -7.264 1.00 0.00 H
676
+ ATOM 675 HG LEU A 43 -4.738 4.731 -5.678 1.00 0.00 H
677
+ ATOM 676 HD11 LEU A 43 -3.468 6.526 -4.855 1.00 0.00 H
678
+ ATOM 677 HD12 LEU A 43 -2.872 5.152 -4.341 1.00 0.00 H
679
+ ATOM 678 HD13 LEU A 43 -2.175 5.919 -5.538 1.00 0.00 H
680
+ ATOM 679 HD21 LEU A 43 -4.636 6.653 -7.020 1.00 0.00 H
681
+ ATOM 680 HD22 LEU A 43 -3.379 6.054 -7.775 1.00 0.00 H
682
+ ATOM 681 HD23 LEU A 43 -4.795 5.361 -7.922 1.00 0.00 H
683
+ ATOM 682 N HIS A 44 -6.144 2.907 -8.355 1.00 0.00 N
684
+ ATOM 683 CA HIS A 44 -6.901 3.255 -9.555 1.00 0.00 C
685
+ ATOM 684 C HIS A 44 -6.631 2.247 -10.670 1.00 0.00 C
686
+ ATOM 685 O HIS A 44 -7.387 1.292 -10.849 1.00 0.00 O
687
+ ATOM 686 CB HIS A 44 -6.551 4.670 -10.023 1.00 0.00 C
688
+ ATOM 687 CG HIS A 44 -7.457 5.726 -9.469 1.00 0.00 C
689
+ ATOM 688 ND1 HIS A 44 -8.830 5.601 -9.441 1.00 0.00 N
690
+ ATOM 689 CD2 HIS A 44 -7.179 6.933 -8.921 1.00 0.00 C
691
+ ATOM 690 CE1 HIS A 44 -9.358 6.686 -8.901 1.00 0.00 C
692
+ ATOM 691 NE2 HIS A 44 -8.377 7.508 -8.577 1.00 0.00 N
693
+ ATOM 692 H HIS A 44 -6.630 2.690 -7.680 1.00 0.00 H
694
+ ATOM 693 HA HIS A 44 -7.846 3.228 -9.336 1.00 0.00 H
695
+ ATOM 694 HB2 HIS A 44 -5.638 4.871 -9.766 1.00 0.00 H
696
+ ATOM 695 HB3 HIS A 44 -6.586 4.700 -10.992 1.00 0.00 H
697
+ ATOM 696 HD1 HIS A 44 -9.274 4.923 -9.730 1.00 0.00 H
698
+ ATOM 697 HD2 HIS A 44 -6.334 7.303 -8.800 1.00 0.00 H
699
+ ATOM 698 HE1 HIS A 44 -10.265 6.843 -8.771 1.00 0.00 H
700
+ ATOM 699 HE2 HIS A 44 -8.473 8.280 -8.210 1.00 0.00 H
701
+ ATOM 700 N ASN A 45 -5.548 2.461 -11.416 1.00 0.00 N
702
+ ATOM 701 CA ASN A 45 -5.185 1.564 -12.508 1.00 0.00 C
703
+ ATOM 702 C ASN A 45 -3.683 1.289 -12.523 1.00 0.00 C
704
+ ATOM 703 O ASN A 45 -3.168 0.653 -13.443 1.00 0.00 O
705
+ ATOM 704 CB ASN A 45 -5.624 2.155 -13.849 1.00 0.00 C
706
+ ATOM 705 CG ASN A 45 -6.939 1.584 -14.335 1.00 0.00 C
707
+ ATOM 706 OD1 ASN A 45 -7.189 0.383 -14.224 1.00 0.00 O
708
+ ATOM 707 ND2 ASN A 45 -7.787 2.446 -14.878 1.00 0.00 N
709
+ ATOM 708 H ASN A 45 -5.010 3.122 -11.304 1.00 0.00 H
710
+ ATOM 709 HA ASN A 45 -5.645 0.722 -12.366 1.00 0.00 H
711
+ ATOM 710 HB2 ASN A 45 -5.706 3.118 -13.763 1.00 0.00 H
712
+ ATOM 711 HB3 ASN A 45 -4.937 1.987 -14.513 1.00 0.00 H
713
+ ATOM 712 HD21 ASN A 45 -8.548 2.174 -15.171 1.00 0.00 H
714
+ ATOM 713 HD22 ASN A 45 -7.576 3.278 -14.938 1.00 0.00 H
715
+ ATOM 714 N LYS A 46 -2.989 1.759 -11.492 1.00 0.00 N
716
+ ATOM 715 CA LYS A 46 -1.550 1.553 -11.373 1.00 0.00 C
717
+ ATOM 716 C LYS A 46 -1.267 0.421 -10.397 1.00 0.00 C
718
+ ATOM 717 O LYS A 46 -1.791 0.413 -9.286 1.00 0.00 O
719
+ ATOM 718 CB LYS A 46 -0.864 2.834 -10.895 1.00 0.00 C
720
+ ATOM 719 CG LYS A 46 -1.084 4.025 -11.812 1.00 0.00 C
721
+ ATOM 720 CD LYS A 46 -0.373 5.263 -11.292 1.00 0.00 C
722
+ ATOM 721 CE LYS A 46 1.110 5.232 -11.623 1.00 0.00 C
723
+ ATOM 722 NZ LYS A 46 1.456 6.189 -12.710 1.00 0.00 N
724
+ ATOM 723 H LYS A 46 -3.337 2.205 -10.844 1.00 0.00 H
725
+ ATOM 724 HA LYS A 46 -1.198 1.318 -12.246 1.00 0.00 H
726
+ ATOM 725 HB2 LYS A 46 -1.190 3.054 -10.008 1.00 0.00 H
727
+ ATOM 726 HB3 LYS A 46 0.089 2.670 -10.814 1.00 0.00 H
728
+ ATOM 727 HG2 LYS A 46 -0.761 3.814 -12.702 1.00 0.00 H
729
+ ATOM 728 HG3 LYS A 46 -2.034 4.204 -11.890 1.00 0.00 H
730
+ ATOM 729 HD2 LYS A 46 -0.776 6.056 -11.679 1.00 0.00 H
731
+ ATOM 730 HD3 LYS A 46 -0.490 5.326 -10.331 1.00 0.00 H
732
+ ATOM 731 HE2 LYS A 46 1.623 5.447 -10.828 1.00 0.00 H
733
+ ATOM 732 HE3 LYS A 46 1.363 4.334 -11.890 1.00 0.00 H
734
+ ATOM 733 HZ1 LYS A 46 2.291 6.476 -12.599 1.00 0.00 H
735
+ ATOM 734 HZ2 LYS A 46 1.385 5.782 -13.498 1.00 0.00 H
736
+ ATOM 735 HZ3 LYS A 46 0.899 6.883 -12.684 1.00 0.00 H
737
+ ATOM 736 N LEU A 47 -0.448 -0.538 -10.813 1.00 0.00 N
738
+ ATOM 737 CA LEU A 47 -0.121 -1.677 -9.961 1.00 0.00 C
739
+ ATOM 738 C LEU A 47 1.266 -1.536 -9.346 1.00 0.00 C
740
+ ATOM 739 O LEU A 47 2.231 -1.190 -10.028 1.00 0.00 O
741
+ ATOM 740 CB LEU A 47 -0.204 -2.979 -10.762 1.00 0.00 C
742
+ ATOM 741 CG LEU A 47 -1.437 -3.113 -11.657 1.00 0.00 C
743
+ ATOM 742 CD1 LEU A 47 -1.026 -3.262 -13.114 1.00 0.00 C
744
+ ATOM 743 CD2 LEU A 47 -2.286 -4.297 -11.219 1.00 0.00 C
745
+ ATOM 744 H LEU A 47 -0.070 -0.549 -11.586 1.00 0.00 H
746
+ ATOM 745 HA LEU A 47 -0.769 -1.700 -9.240 1.00 0.00 H
747
+ ATOM 746 HB2 LEU A 47 0.589 -3.053 -11.315 1.00 0.00 H
748
+ ATOM 747 HB3 LEU A 47 -0.189 -3.725 -10.142 1.00 0.00 H
749
+ ATOM 748 HG LEU A 47 -1.968 -2.306 -11.570 1.00 0.00 H
750
+ ATOM 749 HD11 LEU A 47 -1.818 -3.346 -13.667 1.00 0.00 H
751
+ ATOM 750 HD12 LEU A 47 -0.521 -2.481 -13.389 1.00 0.00 H
752
+ ATOM 751 HD13 LEU A 47 -0.476 -4.055 -13.216 1.00 0.00 H
753
+ ATOM 752 HD21 LEU A 47 -3.063 -4.369 -11.795 1.00 0.00 H
754
+ ATOM 753 HD22 LEU A 47 -1.762 -5.111 -11.280 1.00 0.00 H
755
+ ATOM 754 HD23 LEU A 47 -2.575 -4.167 -10.302 1.00 0.00 H
756
+ ATOM 755 N GLY A 48 1.352 -1.814 -8.047 1.00 0.00 N
757
+ ATOM 756 CA GLY A 48 2.618 -1.722 -7.347 1.00 0.00 C
758
+ ATOM 757 C GLY A 48 2.486 -2.014 -5.862 1.00 0.00 C
759
+ ATOM 758 O GLY A 48 1.388 -1.974 -5.309 1.00 0.00 O
760
+ ATOM 759 H GLY A 48 0.687 -2.057 -7.558 1.00 0.00 H
761
+ ATOM 760 HA2 GLY A 48 3.248 -2.346 -7.741 1.00 0.00 H
762
+ ATOM 761 HA3 GLY A 48 2.986 -0.833 -7.467 1.00 0.00 H
763
+ ATOM 762 N LEU A 49 3.612 -2.308 -5.218 1.00 0.00 N
764
+ ATOM 763 CA LEU A 49 3.625 -2.610 -3.788 1.00 0.00 C
765
+ ATOM 764 C LEU A 49 3.528 -1.329 -2.963 1.00 0.00 C
766
+ ATOM 765 O LEU A 49 3.885 -0.252 -3.435 1.00 0.00 O
767
+ ATOM 766 CB LEU A 49 4.897 -3.381 -3.419 1.00 0.00 C
768
+ ATOM 767 CG LEU A 49 5.704 -3.917 -4.606 1.00 0.00 C
769
+ ATOM 768 CD1 LEU A 49 7.110 -4.293 -4.170 1.00 0.00 C
770
+ ATOM 769 CD2 LEU A 49 5.000 -5.111 -5.234 1.00 0.00 C
771
+ ATOM 770 H LEU A 49 4.385 -2.338 -5.594 1.00 0.00 H
772
+ ATOM 771 HA LEU A 49 2.853 -3.163 -3.587 1.00 0.00 H
773
+ ATOM 772 HB2 LEU A 49 5.469 -2.800 -2.894 1.00 0.00 H
774
+ ATOM 773 HB3 LEU A 49 4.652 -4.127 -2.850 1.00 0.00 H
775
+ ATOM 774 HG LEU A 49 5.770 -3.216 -5.273 1.00 0.00 H
776
+ ATOM 775 HD11 LEU A 49 7.606 -4.630 -4.932 1.00 0.00 H
777
+ ATOM 776 HD12 LEU A 49 7.558 -3.510 -3.813 1.00 0.00 H
778
+ ATOM 777 HD13 LEU A 49 7.064 -4.979 -3.486 1.00 0.00 H
779
+ ATOM 778 HD21 LEU A 49 5.523 -5.438 -5.983 1.00 0.00 H
780
+ ATOM 779 HD22 LEU A 49 4.906 -5.815 -4.574 1.00 0.00 H
781
+ ATOM 780 HD23 LEU A 49 4.122 -4.842 -5.546 1.00 0.00 H
782
+ ATOM 781 N PHE A 50 3.041 -1.447 -1.729 1.00 0.00 N
783
+ ATOM 782 CA PHE A 50 2.899 -0.283 -0.856 1.00 0.00 C
784
+ ATOM 783 C PHE A 50 3.202 -0.636 0.601 1.00 0.00 C
785
+ ATOM 784 O PHE A 50 3.164 -1.806 0.985 1.00 0.00 O
786
+ ATOM 785 CB PHE A 50 1.482 0.297 -0.974 1.00 0.00 C
787
+ ATOM 786 CG PHE A 50 0.485 -0.340 -0.048 1.00 0.00 C
788
+ ATOM 787 CD1 PHE A 50 0.334 0.131 1.245 1.00 0.00 C
789
+ ATOM 788 CD2 PHE A 50 -0.289 -1.410 -0.462 1.00 0.00 C
790
+ ATOM 789 CE1 PHE A 50 -0.565 -0.451 2.109 1.00 0.00 C
791
+ ATOM 790 CE2 PHE A 50 -1.197 -1.998 0.397 1.00 0.00 C
792
+ ATOM 791 CZ PHE A 50 -1.334 -1.519 1.687 1.00 0.00 C
793
+ ATOM 792 H PHE A 50 2.788 -2.190 -1.379 1.00 0.00 H
794
+ ATOM 793 HA PHE A 50 3.543 0.384 -1.142 1.00 0.00 H
795
+ ATOM 794 HB2 PHE A 50 1.516 1.249 -0.793 1.00 0.00 H
796
+ ATOM 795 HB3 PHE A 50 1.174 0.192 -1.888 1.00 0.00 H
797
+ ATOM 796 HD1 PHE A 50 0.847 0.851 1.534 1.00 0.00 H
798
+ ATOM 797 HD2 PHE A 50 -0.197 -1.737 -1.328 1.00 0.00 H
799
+ ATOM 798 HE1 PHE A 50 -0.655 -0.126 2.976 1.00 0.00 H
800
+ ATOM 799 HE2 PHE A 50 -1.715 -2.714 0.108 1.00 0.00 H
801
+ ATOM 800 HZ PHE A 50 -1.942 -1.915 2.269 1.00 0.00 H
802
+ ATOM 801 N PRO A 51 3.495 0.381 1.439 1.00 0.00 N
803
+ ATOM 802 CA PRO A 51 3.792 0.177 2.862 1.00 0.00 C
804
+ ATOM 803 C PRO A 51 2.528 -0.003 3.699 1.00 0.00 C
805
+ ATOM 804 O PRO A 51 1.805 0.960 3.958 1.00 0.00 O
806
+ ATOM 805 CB PRO A 51 4.484 1.483 3.243 1.00 0.00 C
807
+ ATOM 806 CG PRO A 51 3.812 2.498 2.390 1.00 0.00 C
808
+ ATOM 807 CD PRO A 51 3.557 1.816 1.074 1.00 0.00 C
809
+ ATOM 808 HA PRO A 51 4.318 -0.623 3.018 1.00 0.00 H
810
+ ATOM 809 HB2 PRO A 51 4.376 1.682 4.186 1.00 0.00 H
811
+ ATOM 810 HB3 PRO A 51 5.437 1.445 3.069 1.00 0.00 H
812
+ ATOM 811 HG2 PRO A 51 2.983 2.799 2.793 1.00 0.00 H
813
+ ATOM 812 HG3 PRO A 51 4.372 3.282 2.274 1.00 0.00 H
814
+ ATOM 813 HD2 PRO A 51 2.729 2.118 0.669 1.00 0.00 H
815
+ ATOM 814 HD3 PRO A 51 4.266 1.993 0.436 1.00 0.00 H
816
+ ATOM 815 N ALA A 52 2.262 -1.233 4.127 1.00 0.00 N
817
+ ATOM 816 CA ALA A 52 1.081 -1.510 4.938 1.00 0.00 C
818
+ ATOM 817 C ALA A 52 1.199 -0.856 6.309 1.00 0.00 C
819
+ ATOM 818 O ALA A 52 0.230 -0.802 7.068 1.00 0.00 O
820
+ ATOM 819 CB ALA A 52 0.869 -3.008 5.085 1.00 0.00 C
821
+ ATOM 820 H ALA A 52 2.751 -1.920 3.959 1.00 0.00 H
822
+ ATOM 821 HA ALA A 52 0.311 -1.133 4.484 1.00 0.00 H
823
+ ATOM 822 HB1 ALA A 52 0.081 -3.172 5.626 1.00 0.00 H
824
+ ATOM 823 HB2 ALA A 52 0.747 -3.405 4.209 1.00 0.00 H
825
+ ATOM 824 HB3 ALA A 52 1.643 -3.404 5.514 1.00 0.00 H
826
+ ATOM 825 N ASN A 53 2.392 -0.360 6.619 1.00 0.00 N
827
+ ATOM 826 CA ASN A 53 2.639 0.292 7.898 1.00 0.00 C
828
+ ATOM 827 C ASN A 53 2.352 1.788 7.804 1.00 0.00 C
829
+ ATOM 828 O ASN A 53 1.890 2.401 8.766 1.00 0.00 O
830
+ ATOM 829 CB ASN A 53 4.087 0.049 8.345 1.00 0.00 C
831
+ ATOM 830 CG ASN A 53 4.829 1.329 8.685 1.00 0.00 C
832
+ ATOM 831 OD1 ASN A 53 5.055 1.635 9.855 1.00 0.00 O
833
+ ATOM 832 ND2 ASN A 53 5.217 2.082 7.660 1.00 0.00 N
834
+ ATOM 833 H ASN A 53 3.076 -0.392 6.098 1.00 0.00 H
835
+ ATOM 834 HA ASN A 53 2.041 -0.090 8.560 1.00 0.00 H
836
+ ATOM 835 HB2 ASN A 53 4.087 -0.534 9.120 1.00 0.00 H
837
+ ATOM 836 HB3 ASN A 53 4.563 -0.417 7.640 1.00 0.00 H
838
+ ATOM 837 HD21 ASN A 53 5.644 2.815 7.802 1.00 0.00 H
839
+ ATOM 838 HD22 ASN A 53 5.041 1.836 6.855 1.00 0.00 H
840
+ ATOM 839 N TYR A 54 2.629 2.369 6.640 1.00 0.00 N
841
+ ATOM 840 CA TYR A 54 2.401 3.793 6.425 1.00 0.00 C
842
+ ATOM 841 C TYR A 54 0.913 4.094 6.307 1.00 0.00 C
843
+ ATOM 842 O TYR A 54 0.430 5.091 6.844 1.00 0.00 O
844
+ ATOM 843 CB TYR A 54 3.131 4.268 5.170 1.00 0.00 C
845
+ ATOM 844 CG TYR A 54 3.785 5.621 5.331 1.00 0.00 C
846
+ ATOM 845 CD1 TYR A 54 4.811 5.812 6.247 1.00 0.00 C
847
+ ATOM 846 CD2 TYR A 54 3.377 6.706 4.566 1.00 0.00 C
848
+ ATOM 847 CE1 TYR A 54 5.412 7.047 6.398 1.00 0.00 C
849
+ ATOM 848 CE2 TYR A 54 3.974 7.944 4.710 1.00 0.00 C
850
+ ATOM 849 CZ TYR A 54 4.990 8.109 5.627 1.00 0.00 C
851
+ ATOM 850 OH TYR A 54 5.587 9.340 5.774 1.00 0.00 O
852
+ ATOM 851 H TYR A 54 2.951 1.953 5.960 1.00 0.00 H
853
+ ATOM 852 HA TYR A 54 2.751 4.271 7.193 1.00 0.00 H
854
+ ATOM 853 HB2 TYR A 54 3.808 3.616 4.931 1.00 0.00 H
855
+ ATOM 854 HB3 TYR A 54 2.502 4.306 4.433 1.00 0.00 H
856
+ ATOM 855 HD1 TYR A 54 5.098 5.097 6.767 1.00 0.00 H
857
+ ATOM 856 HD2 TYR A 54 2.691 6.598 3.947 1.00 0.00 H
858
+ ATOM 857 HE1 TYR A 54 6.097 7.161 7.016 1.00 0.00 H
859
+ ATOM 858 HE2 TYR A 54 3.692 8.662 4.191 1.00 0.00 H
860
+ ATOM 859 HH TYR A 54 6.284 9.260 6.236 1.00 0.00 H
861
+ ATOM 860 N VAL A 55 0.190 3.233 5.599 1.00 0.00 N
862
+ ATOM 861 CA VAL A 55 -1.245 3.423 5.416 1.00 0.00 C
863
+ ATOM 862 C VAL A 55 -2.032 2.211 5.916 1.00 0.00 C
864
+ ATOM 863 O VAL A 55 -1.493 1.109 6.017 1.00 0.00 O
865
+ ATOM 864 CB VAL A 55 -1.588 3.695 3.934 1.00 0.00 C
866
+ ATOM 865 CG1 VAL A 55 -0.409 4.346 3.228 1.00 0.00 C
867
+ ATOM 866 CG2 VAL A 55 -1.997 2.415 3.220 1.00 0.00 C
868
+ ATOM 867 H VAL A 55 0.511 2.533 5.216 1.00 0.00 H
869
+ ATOM 868 HA VAL A 55 -1.501 4.197 5.941 1.00 0.00 H
870
+ ATOM 869 HB VAL A 55 -2.342 4.305 3.908 1.00 0.00 H
871
+ ATOM 870 HG11 VAL A 55 -0.638 4.511 2.300 1.00 0.00 H
872
+ ATOM 871 HG12 VAL A 55 -0.196 5.187 3.662 1.00 0.00 H
873
+ ATOM 872 HG13 VAL A 55 0.360 3.756 3.271 1.00 0.00 H
874
+ ATOM 873 HG21 VAL A 55 -2.206 2.614 2.294 1.00 0.00 H
875
+ ATOM 874 HG22 VAL A 55 -1.268 1.777 3.256 1.00 0.00 H
876
+ ATOM 875 HG23 VAL A 55 -2.778 2.038 3.654 1.00 0.00 H
877
+ ATOM 876 N ALA A 56 -3.306 2.428 6.239 1.00 0.00 N
878
+ ATOM 877 CA ALA A 56 -4.160 1.352 6.741 1.00 0.00 C
879
+ ATOM 878 C ALA A 56 -5.413 1.181 5.882 1.00 0.00 C
880
+ ATOM 879 O ALA A 56 -5.893 2.139 5.275 1.00 0.00 O
881
+ ATOM 880 CB ALA A 56 -4.543 1.619 8.189 1.00 0.00 C
882
+ ATOM 881 H ALA A 56 -3.696 3.192 6.175 1.00 0.00 H
883
+ ATOM 882 HA ALA A 56 -3.656 0.525 6.693 1.00 0.00 H
884
+ ATOM 883 HB1 ALA A 56 -5.109 0.900 8.512 1.00 0.00 H
885
+ ATOM 884 HB2 ALA A 56 -3.741 1.668 8.732 1.00 0.00 H
886
+ ATOM 885 HB3 ALA A 56 -5.024 2.459 8.247 1.00 0.00 H
887
+ ATOM 886 N PRO A 57 -5.955 -0.053 5.810 1.00 0.00 N
888
+ ATOM 887 CA PRO A 57 -7.149 -0.353 5.011 1.00 0.00 C
889
+ ATOM 888 C PRO A 57 -8.365 0.471 5.391 1.00 0.00 C
890
+ ATOM 889 O PRO A 57 -8.310 1.336 6.266 1.00 0.00 O
891
+ ATOM 890 CB PRO A 57 -7.410 -1.835 5.277 1.00 0.00 C
892
+ ATOM 891 CG PRO A 57 -6.097 -2.374 5.707 1.00 0.00 C
893
+ ATOM 892 CD PRO A 57 -5.441 -1.263 6.482 1.00 0.00 C
894
+ ATOM 893 HA PRO A 57 -6.996 -0.139 4.077 1.00 0.00 H
895
+ ATOM 894 HB2 PRO A 57 -8.084 -1.957 5.964 1.00 0.00 H
896
+ ATOM 895 HB3 PRO A 57 -7.733 -2.285 4.481 1.00 0.00 H
897
+ ATOM 896 HG2 PRO A 57 -6.207 -3.165 6.257 1.00 0.00 H
898
+ ATOM 897 HG3 PRO A 57 -5.558 -2.632 4.943 1.00 0.00 H
899
+ ATOM 898 HD2 PRO A 57 -5.685 -1.285 7.421 1.00 0.00 H
900
+ ATOM 899 HD3 PRO A 57 -4.473 -1.316 6.439 1.00 0.00 H
901
+ ATOM 900 N MET A 58 -9.460 0.192 4.700 1.00 0.00 N
902
+ ATOM 901 CA MET A 58 -10.714 0.889 4.912 1.00 0.00 C
903
+ ATOM 902 C MET A 58 -11.891 -0.054 4.692 1.00 0.00 C
904
+ ATOM 903 O MET A 58 -12.282 -0.315 3.554 1.00 0.00 O
905
+ ATOM 904 CB MET A 58 -10.800 2.064 3.942 1.00 0.00 C
906
+ ATOM 905 CG MET A 58 -11.662 3.211 4.441 1.00 0.00 C
907
+ ATOM 906 SD MET A 58 -12.341 4.204 3.099 1.00 0.00 S
908
+ ATOM 907 CE MET A 58 -13.661 3.138 2.525 1.00 0.00 C
909
+ ATOM 908 H MET A 58 -9.495 -0.413 4.090 1.00 0.00 H
910
+ ATOM 909 HA MET A 58 -10.750 1.214 5.825 1.00 0.00 H
911
+ ATOM 910 HB2 MET A 58 -9.905 2.395 3.769 1.00 0.00 H
912
+ ATOM 911 HB3 MET A 58 -11.155 1.749 3.096 1.00 0.00 H
913
+ ATOM 912 HG2 MET A 58 -12.389 2.856 4.976 1.00 0.00 H
914
+ ATOM 913 HG3 MET A 58 -11.133 3.779 5.023 1.00 0.00 H
915
+ ATOM 914 HE1 MET A 58 -14.121 3.563 1.784 1.00 0.00 H
916
+ ATOM 915 HE2 MET A 58 -13.289 2.291 2.232 1.00 0.00 H
917
+ ATOM 916 HE3 MET A 58 -14.289 2.982 3.248 1.00 0.00 H
918
+ ATOM 917 N MET A 59 -12.451 -0.569 5.782 1.00 0.00 N
919
+ ATOM 918 CA MET A 59 -13.580 -1.487 5.689 1.00 0.00 C
920
+ ATOM 919 C MET A 59 -14.864 -0.739 5.353 1.00 0.00 C
921
+ ATOM 920 O MET A 59 -15.432 -0.046 6.196 1.00 0.00 O
922
+ ATOM 921 CB MET A 59 -13.752 -2.259 6.997 1.00 0.00 C
923
+ ATOM 922 CG MET A 59 -14.876 -3.280 6.946 1.00 0.00 C
924
+ ATOM 923 SD MET A 59 -14.332 -4.941 7.386 1.00 0.00 S
925
+ ATOM 924 CE MET A 59 -15.489 -5.930 6.442 1.00 0.00 C
926
+ ATOM 925 H MET A 59 -12.192 -0.399 6.584 1.00 0.00 H
927
+ ATOM 926 HA MET A 59 -13.395 -2.116 4.974 1.00 0.00 H
928
+ ATOM 927 HB2 MET A 59 -12.921 -2.712 7.210 1.00 0.00 H
929
+ ATOM 928 HB3 MET A 59 -13.925 -1.631 7.716 1.00 0.00 H
930
+ ATOM 929 HG2 MET A 59 -15.584 -3.006 7.550 1.00 0.00 H
931
+ ATOM 930 HG3 MET A 59 -15.254 -3.294 6.053 1.00 0.00 H
932
+ ATOM 931 HE1 MET A 59 -15.306 -6.871 6.589 1.00 0.00 H
933
+ ATOM 932 HE2 MET A 59 -16.394 -5.729 6.726 1.00 0.00 H
934
+ ATOM 933 HE3 MET A 59 -15.394 -5.727 5.498 1.00 0.00 H
935
+ ATOM 934 N ARG A 60 -15.315 -0.888 4.112 1.00 0.00 N
936
+ ATOM 935 CA ARG A 60 -16.535 -0.230 3.657 1.00 0.00 C
937
+ ATOM 936 C ARG A 60 -17.596 -1.255 3.268 1.00 0.00 C
938
+ ATOM 937 O ARG A 60 -18.772 -1.058 3.641 1.00 0.00 O
939
+ ATOM 938 CB ARG A 60 -16.233 0.685 2.469 1.00 0.00 C
940
+ ATOM 939 CG ARG A 60 -15.299 0.062 1.445 1.00 0.00 C
941
+ ATOM 940 CD ARG A 60 -15.357 0.800 0.117 1.00 0.00 C
942
+ ATOM 941 NE ARG A 60 -16.660 0.664 -0.527 1.00 0.00 N
943
+ ATOM 942 CZ ARG A 60 -17.416 1.697 -0.888 1.00 0.00 C
944
+ ATOM 943 NH1 ARG A 60 -16.999 2.937 -0.669 1.00 0.00 N
945
+ ATOM 944 NH2 ARG A 60 -18.589 1.490 -1.469 1.00 0.00 N
946
+ ATOM 945 OXT ARG A 60 -17.243 -2.245 2.594 1.00 0.00 O
947
+ ATOM 946 H ARG A 60 -14.926 -1.369 3.514 1.00 0.00 H
948
+ ATOM 947 HA ARG A 60 -16.879 0.304 4.390 1.00 0.00 H
949
+ ATOM 948 HB2 ARG A 60 -17.066 0.923 2.033 1.00 0.00 H
950
+ ATOM 949 HB3 ARG A 60 -15.839 1.509 2.796 1.00 0.00 H
951
+ ATOM 950 HG2 ARG A 60 -14.390 0.075 1.784 1.00 0.00 H
952
+ ATOM 951 HG3 ARG A 60 -15.539 -0.868 1.310 1.00 0.00 H
953
+ ATOM 952 HD2 ARG A 60 -15.165 1.740 0.261 1.00 0.00 H
954
+ ATOM 953 HD3 ARG A 60 -14.668 0.457 -0.473 1.00 0.00 H
955
+ ATOM 954 HE ARG A 60 -16.955 -0.129 -0.682 1.00 0.00 H
956
+ ATOM 955 HH11 ARG A 60 -16.238 3.075 -0.293 1.00 0.00 H
957
+ ATOM 956 HH12 ARG A 60 -17.490 3.603 -0.903 1.00 0.00 H
958
+ ATOM 957 HH21 ARG A 60 -18.862 0.687 -1.613 1.00 0.00 H
959
+ ATOM 958 HH22 ARG A 60 -19.077 2.158 -1.702 1.00 0.00 H
960
+ TER 959 ARG A 60
961
+ END
1iew/1iew_ligand.mol2 ADDED
@@ -0,0 +1,60 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:48 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1iew_ligand
7
+ 22 22 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 26.2920 25.1690 35.8020 C.3 1 G2F 0.0818
14
+ 2 C2 25.2280 24.9670 36.8270 C.3 1 G2F 0.1523
15
+ 3 C3 24.2680 23.8750 36.3110 C.3 1 G2F 0.1166
16
+ 4 C4 23.6480 24.3810 35.0010 C.3 1 G2F 0.1120
17
+ 5 C5 24.7840 24.6150 33.9570 C.3 1 G2F 0.1100
18
+ 6 C6 24.2900 25.1740 32.5870 C.3 1 G2F 0.0729
19
+ 7 O3 23.2460 23.6530 37.2850 O.3 1 G2F -0.3862
20
+ 8 O4 22.7320 23.4270 34.4640 O.3 1 G2F -0.3865
21
+ 9 O5 25.7270 25.5710 34.5130 O.3 1 G2F -0.3687
22
+ 10 O6 23.8910 26.5350 32.7080 O.3 1 G2F -0.3924
23
+ 11 F2 25.8230 24.5700 38.0300 F 1 G2F -0.2403
24
+ 12 H1 26.8456 24.2275 35.6713 H 1 G2F 0.0589
25
+ 13 H2 26.9798 25.9534 36.1508 H 1 G2F 0.0589
26
+ 14 H3 24.6736 25.9041 36.9834 H 1 G2F 0.0701
27
+ 15 H4 24.8181 22.9397 36.1304 H 1 G2F 0.0650
28
+ 16 H5 23.1188 25.3261 35.1925 H 1 G2F 0.0647
29
+ 17 H6 25.2924 23.6560 33.7784 H 1 G2F 0.0646
30
+ 18 H7 23.4330 24.5768 32.2422 H 1 G2F 0.0584
31
+ 19 H8 25.1062 25.1019 31.8531 H 1 G2F 0.0584
32
+ 20 H9 23.6405 23.3404 38.0907 H 1 G2F 0.2100
33
+ 21 H10 22.3658 23.7624 33.6541 H 1 G2F 0.2100
34
+ 22 H11 23.1836 26.6016 33.3387 H 1 G2F 0.2095
35
+ @<TRIPOS>BOND
36
+ 1 1 2 1
37
+ 2 1 9 1
38
+ 3 2 3 1
39
+ 4 2 11 1
40
+ 5 3 4 1
41
+ 6 3 7 1
42
+ 7 4 5 1
43
+ 8 4 8 1
44
+ 9 5 6 1
45
+ 10 5 9 1
46
+ 11 6 10 1
47
+ 12 1 12 1
48
+ 13 1 13 1
49
+ 14 2 14 1
50
+ 15 3 15 1
51
+ 16 4 16 1
52
+ 17 5 17 1
53
+ 18 6 18 1
54
+ 19 6 19 1
55
+ 20 7 20 1
56
+ 21 8 21 1
57
+ 22 10 22 1
58
+ @<TRIPOS>SUBSTRUCTURE
59
+ 1 G2F 1
60
+
1iew/1iew_ligand.sdf ADDED
@@ -0,0 +1,50 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1iew_ligand
2
+ -I-interpret-
3
+
4
+ 22 22 0 0 0 0 0 0 0 0999 V2000
5
+ 26.2920 25.1690 35.8020 C 0 0 0 0 0
6
+ 25.2280 24.9670 36.8270 C 0 0 0 0 0
7
+ 24.2680 23.8750 36.3110 C 0 0 0 0 0
8
+ 23.6480 24.3810 35.0010 C 0 0 0 0 0
9
+ 24.7840 24.6150 33.9570 C 0 0 0 0 0
10
+ 24.2900 25.1740 32.5870 C 0 0 0 0 0
11
+ 23.2460 23.6530 37.2850 O 0 0 0 0 0
12
+ 22.7320 23.4270 34.4640 O 0 0 0 0 0
13
+ 25.7270 25.5710 34.5130 O 0 0 0 0 0
14
+ 23.8910 26.5350 32.7080 O 0 0 0 0 0
15
+ 25.8230 24.5700 38.0300 F 0 0 0 0 0
16
+ 26.8239 24.2273 35.6668 H 0 0 0 0 0
17
+ 26.9586 25.9590 36.1479 H 0 0 0 0 0
18
+ 24.6722 25.8882 37.0017 H 0 0 0 0 0
19
+ 24.7961 22.9373 36.1381 H 0 0 0 0 0
20
+ 23.1127 25.3071 35.2105 H 0 0 0 0 0
21
+ 25.2297 23.6396 33.7618 H 0 0 0 0 0
22
+ 23.4339 24.5858 32.2565 H 0 0 0 0 0
23
+ 25.1064 25.1106 31.8676 H 0 0 0 0 0
24
+ 23.6447 23.3371 38.0992 H 0 0 0 0 0
25
+ 22.0260 23.2721 35.0958 H 0 0 0 0 0
26
+ 23.5916 26.8566 31.8545 H 0 0 0 0 0
27
+ 1 2 1 0 0 0
28
+ 1 9 1 0 0 0
29
+ 2 3 1 0 0 0
30
+ 2 11 1 0 0 0
31
+ 3 4 1 0 0 0
32
+ 3 7 1 0 0 0
33
+ 4 5 1 0 0 0
34
+ 4 8 1 0 0 0
35
+ 5 6 1 0 0 0
36
+ 5 9 1 0 0 0
37
+ 6 10 1 0 0 0
38
+ 1 12 1 0 0 0
39
+ 1 13 1 0 0 0
40
+ 2 14 1 0 0 0
41
+ 3 15 1 0 0 0
42
+ 4 16 1 0 0 0
43
+ 5 17 1 0 0 0
44
+ 6 18 1 0 0 0
45
+ 6 19 1 0 0 0
46
+ 7 20 1 0 0 0
47
+ 8 21 1 0 0 0
48
+ 10 22 1 0 0 0
49
+ M END
50
+ $$$$
1iew/1iew_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1iew/1iew_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1lhw/1lhw_ligand.mol2 ADDED
@@ -0,0 +1,115 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:49 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1lhw_ligand
7
+ 48 51 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 20.5540 9.0130 33.4050 C.ar 1 ESM -0.0457
14
+ 2 C10 20.9210 10.3670 33.4410 C.ar 1 ESM -0.0569
15
+ 3 C11 23.1460 9.8710 32.3250 C.3 1 ESM -0.0422
16
+ 4 C12 24.5870 10.3250 32.1460 C.3 1 ESM -0.0433
17
+ 5 C13 24.7000 11.7870 31.6690 C.3 1 ESM -0.0027
18
+ 6 C14 23.9390 12.6610 32.6610 C.3 1 ESM -0.0285
19
+ 7 C15 24.3180 14.0970 32.2300 C.3 1 ESM -0.0469
20
+ 8 C16 25.7490 13.9280 31.6970 C.3 1 ESM -0.0261
21
+ 9 C17 26.0630 12.4400 31.7880 C.3 1 ESM 0.0609
22
+ 10 C18 24.1420 11.8940 30.2190 C.3 1 ESM -0.0569
23
+ 11 C2 19.2630 8.5960 33.5510 C.ar 1 ESM 0.1058
24
+ 12 C3 18.2560 9.5210 33.7390 C.ar 1 ESM 0.1029
25
+ 13 C4 18.5920 10.8680 33.7950 C.ar 1 ESM -0.0462
26
+ 14 C5 19.8940 11.3040 33.6540 C.ar 1 ESM -0.0600
27
+ 15 C6 20.1630 12.8100 33.7270 C.3 1 ESM -0.0287
28
+ 16 C7 21.6490 13.1860 33.7010 C.3 1 ESM -0.0410
29
+ 17 C8 22.4460 12.2860 32.7540 C.3 1 ESM -0.0262
30
+ 18 C9 22.3650 10.7990 33.2610 C.3 1 ESM -0.0140
31
+ 19 O17 26.9810 12.0830 30.7200 O.3 1 ESM -0.3912
32
+ 20 O3 16.9710 9.0850 33.8630 O.3 1 ESM -0.3430
33
+ 21 O2 18.8040 7.2760 33.5290 O.3 1 ESM -0.3310
34
+ 22 C19 19.7890 6.2700 33.3550 C.3 1 ESM 0.0553
35
+ 23 H1 21.3273 8.2683 33.2552 H 1 ESM 0.0434
36
+ 24 H2 23.1433 8.8556 32.7480 H 1 ESM 0.0286
37
+ 25 H3 22.6522 9.8602 31.3422 H 1 ESM 0.0286
38
+ 26 H4 25.0702 9.6747 31.4020 H 1 ESM 0.0273
39
+ 27 H5 25.1077 10.2291 33.1102 H 1 ESM 0.0273
40
+ 28 H6 24.3518 12.4973 33.6674 H 1 ESM 0.0311
41
+ 29 H7 24.2935 14.7869 33.0864 H 1 ESM 0.0269
42
+ 30 H8 23.6434 14.4652 31.4431 H 1 ESM 0.0269
43
+ 31 H9 26.4556 14.5051 32.3116 H 1 ESM 0.0290
44
+ 32 H10 25.8095 14.2673 30.6524 H 1 ESM 0.0290
45
+ 33 H11 26.5215 12.1885 32.7557 H 1 ESM 0.0599
46
+ 34 H12 23.1548 11.4113 30.1695 H 1 ESM 0.0236
47
+ 35 H13 24.8307 11.3925 29.5231 H 1 ESM 0.0236
48
+ 36 H14 24.0463 12.9538 29.9402 H 1 ESM 0.0236
49
+ 37 H15 17.8075 11.5990 33.9543 H 1 ESM 0.0434
50
+ 38 H16 19.7267 13.1933 34.6612 H 1 ESM 0.0390
51
+ 39 H17 19.6709 13.2902 32.8684 H 1 ESM 0.0390
52
+ 40 H18 22.0594 13.0863 34.7167 H 1 ESM 0.0288
53
+ 41 H19 21.7466 14.2295 33.3669 H 1 ESM 0.0288
54
+ 42 H20 22.0007 12.3581 31.7508 H 1 ESM 0.0326
55
+ 43 H21 22.8471 10.7535 34.2486 H 1 ESM 0.0427
56
+ 44 H22 27.7819 12.5858 30.8111 H 1 ESM 0.2098
57
+ 45 H23 16.6272 9.3522 34.7073 H 1 ESM 0.2419
58
+ 46 H24 19.3071 5.2812 33.3548 H 1 ESM 0.0570
59
+ 47 H25 20.5167 6.3230 34.1782 H 1 ESM 0.0570
60
+ 48 H26 20.3069 6.4257 32.3971 H 1 ESM 0.0570
61
+ @<TRIPOS>BOND
62
+ 1 2 1 ar
63
+ 2 1 11 ar
64
+ 3 2 14 ar
65
+ 4 18 2 1
66
+ 5 3 4 1
67
+ 6 3 18 1
68
+ 7 4 5 1
69
+ 8 5 6 1
70
+ 9 5 9 1
71
+ 10 5 10 1
72
+ 11 6 7 1
73
+ 12 6 17 1
74
+ 13 7 8 1
75
+ 14 8 9 1
76
+ 15 9 19 1
77
+ 16 11 12 ar
78
+ 17 11 21 1
79
+ 18 12 13 ar
80
+ 19 12 20 1
81
+ 20 13 14 ar
82
+ 21 14 15 1
83
+ 22 15 16 1
84
+ 23 16 17 1
85
+ 24 17 18 1
86
+ 25 21 22 1
87
+ 26 1 23 1
88
+ 27 3 24 1
89
+ 28 3 25 1
90
+ 29 4 26 1
91
+ 30 4 27 1
92
+ 31 6 28 1
93
+ 32 7 29 1
94
+ 33 7 30 1
95
+ 34 8 31 1
96
+ 35 8 32 1
97
+ 36 9 33 1
98
+ 37 10 34 1
99
+ 38 10 35 1
100
+ 39 10 36 1
101
+ 40 13 37 1
102
+ 41 15 38 1
103
+ 42 15 39 1
104
+ 43 16 40 1
105
+ 44 16 41 1
106
+ 45 17 42 1
107
+ 46 18 43 1
108
+ 47 19 44 1
109
+ 48 20 45 1
110
+ 49 22 46 1
111
+ 50 22 47 1
112
+ 51 22 48 1
113
+ @<TRIPOS>SUBSTRUCTURE
114
+ 1 ESM 1
115
+
1lhw/1lhw_ligand.sdf ADDED
@@ -0,0 +1,105 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1lhw_ligand
2
+ -I-interpret-
3
+
4
+ 48 51 0 0 0 0 0 0 0 0999 V2000
5
+ 20.5540 9.0130 33.4050 C 0 0 0 0 0
6
+ 20.9210 10.3670 33.4410 C 0 0 0 0 0
7
+ 23.1460 9.8710 32.3250 C 0 0 0 0 0
8
+ 24.5870 10.3250 32.1460 C 0 0 0 0 0
9
+ 24.7000 11.7870 31.6690 C 0 0 0 0 0
10
+ 23.9390 12.6610 32.6610 C 0 0 0 0 0
11
+ 24.3180 14.0970 32.2300 C 0 0 0 0 0
12
+ 25.7490 13.9280 31.6970 C 0 0 0 0 0
13
+ 26.0630 12.4400 31.7880 C 0 0 0 0 0
14
+ 24.1420 11.8940 30.2190 C 0 0 0 0 0
15
+ 19.2630 8.5960 33.5510 C 0 0 0 0 0
16
+ 18.2560 9.5210 33.7390 C 0 0 0 0 0
17
+ 18.5920 10.8680 33.7950 C 0 0 0 0 0
18
+ 19.8940 11.3040 33.6540 C 0 0 0 0 0
19
+ 20.1630 12.8100 33.7270 C 0 0 0 0 0
20
+ 21.6490 13.1860 33.7010 C 0 0 0 0 0
21
+ 22.4460 12.2860 32.7540 C 0 0 0 0 0
22
+ 22.3650 10.7990 33.2610 C 0 0 0 0 0
23
+ 26.9810 12.0830 30.7200 O 0 0 0 0 0
24
+ 16.9710 9.0850 33.8630 O 0 0 0 0 0
25
+ 18.8040 7.2760 33.5290 O 0 0 0 0 0
26
+ 19.7890 6.2700 33.3550 C 0 0 0 0 0
27
+ 21.3316 8.2642 33.2543 H 0 0 0 0 0
28
+ 23.1546 8.8730 32.7632 H 0 0 0 0 0
29
+ 22.6606 9.8835 31.3491 H 0 0 0 0 0
30
+ 25.0443 9.6906 31.3867 H 0 0 0 0 0
31
+ 25.0822 10.2512 33.1142 H 0 0 0 0 0
32
+ 24.2092 12.5254 33.7082 H 0 0 0 0 0
33
+ 24.2524 14.8156 33.0469 H 0 0 0 0 0
34
+ 23.6355 14.5104 31.4874 H 0 0 0 0 0
35
+ 26.4578 14.5157 32.2804 H 0 0 0 0 0
36
+ 25.8308 14.2850 30.6704 H 0 0 0 0 0
37
+ 26.5602 12.1246 32.7053 H 0 0 0 0 0
38
+ 24.0477 12.9445 29.9440 H 0 0 0 0 0
39
+ 24.8253 11.3968 29.5305 H 0 0 0 0 0
40
+ 23.1639 11.4153 30.1712 H 0 0 0 0 0
41
+ 17.8032 11.6030 33.9552 H 0 0 0 0 0
42
+ 19.7589 13.1629 34.6758 H 0 0 0 0 0
43
+ 19.7020 13.2616 32.8486 H 0 0 0 0 0
44
+ 22.0506 13.0658 34.7072 H 0 0 0 0 0
45
+ 21.7362 14.2145 33.3509 H 0 0 0 0 0
46
+ 22.0023 12.4138 31.7666 H 0 0 0 0 0
47
+ 22.8348 10.7328 34.2423 H 0 0 0 0 0
48
+ 27.1824 11.1458 30.7726 H 0 0 0 0 0
49
+ 16.3892 9.8384 33.9873 H 0 0 0 0 0
50
+ 20.3014 6.4254 32.4056 H 0 0 0 0 0
51
+ 20.5094 6.3236 34.1712 H 0 0 0 0 0
52
+ 19.3103 5.2907 33.3550 H 0 0 0 0 0
53
+ 2 1 4 0 0 0
54
+ 1 11 4 0 0 0
55
+ 2 14 4 0 0 0
56
+ 18 2 1 0 0 0
57
+ 3 4 1 0 0 0
58
+ 3 18 1 0 0 0
59
+ 4 5 1 0 0 0
60
+ 5 6 1 0 0 0
61
+ 5 9 1 0 0 0
62
+ 5 10 1 0 0 0
63
+ 6 7 1 0 0 0
64
+ 6 17 1 0 0 0
65
+ 7 8 1 0 0 0
66
+ 8 9 1 0 0 0
67
+ 9 19 1 0 0 0
68
+ 11 12 4 0 0 0
69
+ 11 21 1 0 0 0
70
+ 12 13 4 0 0 0
71
+ 12 20 1 0 0 0
72
+ 13 14 4 0 0 0
73
+ 14 15 1 0 0 0
74
+ 15 16 1 0 0 0
75
+ 16 17 1 0 0 0
76
+ 17 18 1 0 0 0
77
+ 21 22 1 0 0 0
78
+ 1 23 1 0 0 0
79
+ 3 24 1 0 0 0
80
+ 3 25 1 0 0 0
81
+ 4 26 1 0 0 0
82
+ 4 27 1 0 0 0
83
+ 6 28 1 0 0 0
84
+ 7 29 1 0 0 0
85
+ 7 30 1 0 0 0
86
+ 8 31 1 0 0 0
87
+ 8 32 1 0 0 0
88
+ 9 33 1 0 0 0
89
+ 10 34 1 0 0 0
90
+ 10 35 1 0 0 0
91
+ 10 36 1 0 0 0
92
+ 13 37 1 0 0 0
93
+ 15 38 1 0 0 0
94
+ 15 39 1 0 0 0
95
+ 16 40 1 0 0 0
96
+ 16 41 1 0 0 0
97
+ 17 42 1 0 0 0
98
+ 18 43 1 0 0 0
99
+ 19 44 1 0 0 0
100
+ 20 45 1 0 0 0
101
+ 22 46 1 0 0 0
102
+ 22 47 1 0 0 0
103
+ 22 48 1 0 0 0
104
+ M END
105
+ $$$$
1lhw/1lhw_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1lhw/1lhw_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1lyb/1lyb_ligand.mol2 ADDED
@@ -0,0 +1,235 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:45 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1lyb_ligand
7
+ 110 109 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 CA 24.2380 89.5030 4.5820 C.3 1 IVA 0.0397
14
+ 2 CB 24.4390 88.1400 3.9450 C.3 1 IVA -0.0298
15
+ 3 CG1 24.8070 88.3800 2.4910 C.3 1 IVA -0.0606
16
+ 4 CG2 25.5560 87.3460 4.6120 C.3 1 IVA -0.0606
17
+ 5 C 23.1110 89.5010 5.6010 C.2 1 IVA 0.1785
18
+ 6 O 23.0250 88.5750 6.3950 O.2 1 IVA -0.3969
19
+ 7 N 22.2600 90.5380 5.5580 N.am 1 VAL -0.2654
20
+ 8 CA 21.1750 90.8440 6.4950 C.3 1 VAL 0.1332
21
+ 9 C 21.8540 91.5580 7.6520 C.2 1 VAL 0.2042
22
+ 10 O 22.7770 91.0870 8.3380 O.2 1 VAL -0.3944
23
+ 11 CB 20.3940 89.5530 6.9790 C.3 1 VAL -0.0063
24
+ 12 CG1 20.0610 89.5660 8.4670 C.3 1 VAL -0.0584
25
+ 13 CG2 19.1010 89.4700 6.1680 C.3 1 VAL -0.0584
26
+ 14 N 21.4680 92.8200 7.7310 N.am 1 VAL -0.2635
27
+ 15 CA 21.8940 93.7270 8.7720 C.3 1 VAL 0.1331
28
+ 16 C 20.6120 94.4610 9.0210 C.2 1 VAL 0.2022
29
+ 17 O 20.0380 95.1210 8.1510 O.2 1 VAL -0.3945
30
+ 18 CB 23.0360 94.6910 8.3220 C.3 1 VAL -0.0063
31
+ 19 CG1 23.0090 94.8930 6.8280 C.3 1 VAL -0.0584
32
+ 20 CG2 22.8950 96.0340 9.0430 C.3 1 VAL -0.0584
33
+ 21 N 20.1640 94.2290 10.2360 N.am 1 STA -0.2793
34
+ 22 CA 18.8970 94.7300 10.6740 C.3 1 STA 0.0703
35
+ 23 CB 17.9720 93.5430 10.7320 C.3 1 STA -0.0250
36
+ 24 CG 17.8000 92.5160 9.6040 C.3 1 STA -0.0446
37
+ 25 CD1 17.1820 91.2830 10.2060 C.3 1 STA -0.0626
38
+ 26 CD2 16.8960 92.9840 8.5080 C.3 1 STA -0.0626
39
+ 27 CH 19.0580 95.4210 12.0390 C.3 1 STA 0.0947
40
+ 28 OH 19.8530 94.5500 12.8240 O.3 1 STA -0.3872
41
+ 29 CM 19.8420 96.7200 12.0830 C.3 1 STA 0.0655
42
+ 30 C 19.0400 97.8300 11.4280 C.2 1 STA 0.1808
43
+ 31 O 19.1230 98.0330 10.2100 O.2 1 STA -0.3968
44
+ 32 N 18.2580 98.5550 12.2190 N.am 1 ALA -0.2658
45
+ 33 CA 17.4480 99.6430 11.7210 C.3 1 ALA 0.1280
46
+ 34 C 18.3100 100.8820 11.6790 C.2 1 ALA 0.2017
47
+ 35 O 18.3520 101.6860 12.6110 O.2 1 ALA -0.3945
48
+ 36 CB 16.2830 99.9060 12.6400 C.3 1 ALA -0.0244
49
+ 37 N 19.0660 100.9390 10.5800 N.am 1 STA -0.2794
50
+ 38 CA 19.9820 102.0230 10.2820 C.3 1 STA 0.0697
51
+ 39 CB 21.2870 101.3660 9.8230 C.3 1 STA -0.0250
52
+ 40 CG 22.4660 100.9890 10.7240 C.3 1 STA -0.0446
53
+ 41 CD1 22.1070 100.9150 12.1970 C.3 1 STA -0.0626
54
+ 42 CD2 22.9420 99.6110 10.2660 C.3 1 STA -0.0626
55
+ 43 CH 19.4300 103.0190 9.2280 C.3 1 STA 0.0894
56
+ 44 OH 19.9530 102.5490 7.9800 O.3 1 STA -0.3878
57
+ 45 CM 17.8990 103.0430 9.0190 C.3 1 STA 0.0284
58
+ 46 C 17.1810 104.3480 9.3800 C.2 1 STA 0.0373
59
+ 47 O 16.7940 104.5420 10.5450 O.co2 1 STA -0.5689
60
+ 48 OXT 16.9310 105.1430 8.4590 O.co2 1 STA -0.5689
61
+ 49 H1 24.0001 90.2311 3.7926 H 1 IVA 0.0505
62
+ 50 H2 25.1700 89.7994 5.0855 H 1 IVA 0.0505
63
+ 51 H3 23.5032 87.5653 4.0086 H 1 IVA 0.0320
64
+ 52 H4 24.9627 87.4142 1.9880 H 1 IVA 0.0234
65
+ 53 H5 25.7319 88.9733 2.4399 H 1 IVA 0.0234
66
+ 54 H6 23.9929 88.9262 1.9920 H 1 IVA 0.0234
67
+ 55 H7 25.2991 87.1666 5.6664 H 1 IVA 0.0234
68
+ 56 H8 26.4952 87.9157 4.5553 H 1 IVA 0.0234
69
+ 57 H9 25.6798 86.3826 4.0958 H 1 IVA 0.0234
70
+ 58 H10 22.3802 91.1766 4.7979 H 1 VAL 0.1883
71
+ 59 H11 20.4534 91.5200 6.0131 H 1 VAL 0.0802
72
+ 60 H12 21.0141 88.6683 6.7723 H 1 VAL 0.0343
73
+ 61 H13 19.5220 88.6439 8.7302 H 1 VAL 0.0234
74
+ 62 H14 19.4292 90.4374 8.6938 H 1 VAL 0.0234
75
+ 63 H15 20.9915 89.6260 9.0505 H 1 VAL 0.0234
76
+ 64 H16 19.3414 89.4606 5.0946 H 1 VAL 0.0234
77
+ 65 H17 18.4694 90.3416 6.3946 H 1 VAL 0.0234
78
+ 66 H18 18.5617 88.5480 6.4310 H 1 VAL 0.0234
79
+ 67 H19 20.8452 93.1669 7.0297 H 1 VAL 0.1883
80
+ 68 H20 22.2237 93.1779 9.6663 H 1 VAL 0.0802
81
+ 69 H21 24.0024 94.2429 8.5964 H 1 VAL 0.0343
82
+ 70 H22 23.8213 95.5746 6.5354 H 1 VAL 0.0234
83
+ 71 H23 22.0421 95.3275 6.5341 H 1 VAL 0.0234
84
+ 72 H24 23.1440 93.9244 6.3245 H 1 VAL 0.0234
85
+ 73 H25 22.9164 95.8703 10.1305 H 1 VAL 0.0234
86
+ 74 H26 21.9406 96.5029 8.7616 H 1 VAL 0.0234
87
+ 75 H27 23.7267 96.6939 8.7551 H 1 VAL 0.0234
88
+ 76 H28 20.7214 93.6904 10.8678 H 1 STA 0.1856
89
+ 77 H29 18.5095 95.4617 9.9498 H 1 STA 0.0583
90
+ 78 H30 16.9689 93.9587 10.9082 H 1 STA 0.0291
91
+ 79 H31 18.2890 92.9644 11.6122 H 1 STA 0.0291
92
+ 80 H32 18.7868 92.2793 9.1795 H 1 STA 0.0296
93
+ 81 H33 17.0437 90.5227 9.4232 H 1 STA 0.0232
94
+ 82 H34 16.2064 91.5388 10.6451 H 1 STA 0.0232
95
+ 83 H35 17.8441 90.8862 10.9896 H 1 STA 0.0232
96
+ 84 H36 17.3191 93.8873 8.0444 H 1 STA 0.0232
97
+ 85 H37 15.9045 93.2156 8.9242 H 1 STA 0.0232
98
+ 86 H38 16.7997 92.1933 7.7494 H 1 STA 0.0232
99
+ 87 H39 18.0621 95.5780 12.4788 H 1 STA 0.0642
100
+ 88 H40 19.9842 94.9316 13.6840 H 1 STA 0.2101
101
+ 89 H41 20.7927 96.5907 11.5450 H 1 STA 0.0529
102
+ 90 H42 20.0467 96.9872 13.1302 H 1 STA 0.0529
103
+ 91 H43 18.2285 98.3402 13.1952 H 1 ALA 0.1882
104
+ 92 H44 17.0784 99.4014 10.7135 H 1 ALA 0.0797
105
+ 93 H45 15.6818 100.7365 12.2415 H 1 ALA 0.0277
106
+ 94 H46 16.6572 100.1711 13.6398 H 1 ALA 0.0277
107
+ 95 H47 15.6595 99.0025 12.7095 H 1 ALA 0.0277
108
+ 96 H48 18.9964 100.1887 9.9225 H 1 STA 0.1855
109
+ 97 H49 20.1722 102.5886 11.2061 H 1 STA 0.0583
110
+ 98 H50 21.7057 102.0498 9.0700 H 1 STA 0.0291
111
+ 99 H51 20.9828 100.4272 9.3370 H 1 STA 0.0291
112
+ 100 H52 23.2694 101.7290 10.5938 H 1 STA 0.0296
113
+ 101 H53 22.9994 100.6405 12.7785 H 1 STA 0.0232
114
+ 102 H54 21.3246 100.1563 12.3461 H 1 STA 0.0232
115
+ 103 H55 21.7369 101.8945 12.5339 H 1 STA 0.0232
116
+ 104 H56 23.2058 99.6502 9.1988 H 1 STA 0.0232
117
+ 105 H57 22.1378 98.8760 10.4181 H 1 STA 0.0232
118
+ 106 H58 23.8250 99.3148 10.8513 H 1 STA 0.0232
119
+ 107 H59 19.7819 104.0337 9.4658 H 1 STA 0.0635
120
+ 108 H60 19.6539 103.1160 7.2789 H 1 STA 0.2100
121
+ 109 H61 17.4649 102.2412 9.6344 H 1 STA 0.0456
122
+ 110 H62 17.7032 102.8366 7.9564 H 1 STA 0.0456
123
+ @<TRIPOS>BOND
124
+ 1 8 7 1
125
+ 2 8 11 1
126
+ 3 9 8 1
127
+ 4 9 10 2
128
+ 5 11 13 1
129
+ 6 11 12 1
130
+ 7 15 14 1
131
+ 8 15 18 1
132
+ 9 16 15 1
133
+ 10 16 17 2
134
+ 11 18 20 1
135
+ 12 18 19 1
136
+ 13 14 9 am
137
+ 14 32 33 1
138
+ 15 33 36 1
139
+ 16 33 34 1
140
+ 17 34 35 2
141
+ 18 1 2 1
142
+ 19 5 1 1
143
+ 20 2 3 1
144
+ 21 2 4 1
145
+ 22 5 6 2
146
+ 23 7 5 am
147
+ 24 21 16 am
148
+ 25 22 21 1
149
+ 26 22 23 1
150
+ 27 27 22 1
151
+ 28 23 24 1
152
+ 29 24 25 1
153
+ 30 24 26 1
154
+ 31 27 28 1
155
+ 32 29 27 1
156
+ 33 30 29 1
157
+ 34 30 31 2
158
+ 35 32 30 am
159
+ 36 34 37 am
160
+ 37 37 38 1
161
+ 38 38 39 1
162
+ 39 38 43 1
163
+ 40 39 40 1
164
+ 41 40 41 1
165
+ 42 40 42 1
166
+ 43 43 44 1
167
+ 44 43 45 1
168
+ 45 45 46 1
169
+ 46 46 47 ar
170
+ 47 46 48 ar
171
+ 48 1 49 1
172
+ 49 1 50 1
173
+ 50 2 51 1
174
+ 51 3 52 1
175
+ 52 3 53 1
176
+ 53 3 54 1
177
+ 54 4 55 1
178
+ 55 4 56 1
179
+ 56 4 57 1
180
+ 57 7 58 1
181
+ 58 8 59 1
182
+ 59 11 60 1
183
+ 60 12 61 1
184
+ 61 12 62 1
185
+ 62 12 63 1
186
+ 63 13 64 1
187
+ 64 13 65 1
188
+ 65 13 66 1
189
+ 66 14 67 1
190
+ 67 15 68 1
191
+ 68 18 69 1
192
+ 69 19 70 1
193
+ 70 19 71 1
194
+ 71 19 72 1
195
+ 72 20 73 1
196
+ 73 20 74 1
197
+ 74 20 75 1
198
+ 75 21 76 1
199
+ 76 22 77 1
200
+ 77 23 78 1
201
+ 78 23 79 1
202
+ 79 24 80 1
203
+ 80 25 81 1
204
+ 81 25 82 1
205
+ 82 25 83 1
206
+ 83 26 84 1
207
+ 84 26 85 1
208
+ 85 26 86 1
209
+ 86 27 87 1
210
+ 87 28 88 1
211
+ 88 29 89 1
212
+ 89 29 90 1
213
+ 90 32 91 1
214
+ 91 33 92 1
215
+ 92 36 93 1
216
+ 93 36 94 1
217
+ 94 36 95 1
218
+ 95 37 96 1
219
+ 96 38 97 1
220
+ 97 39 98 1
221
+ 98 39 99 1
222
+ 99 40 100 1
223
+ 100 41 101 1
224
+ 101 41 102 1
225
+ 102 41 103 1
226
+ 103 42 104 1
227
+ 104 42 105 1
228
+ 105 42 106 1
229
+ 106 43 107 1
230
+ 107 44 108 1
231
+ 108 45 109 1
232
+ 109 45 110 1
233
+ @<TRIPOS>SUBSTRUCTURE
234
+ 1 IVA 1
235
+
1lyb/1lyb_ligand.sdf ADDED
@@ -0,0 +1,227 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1lyb_ligand
2
+ -I-interpret-
3
+
4
+ 111110 0 0 0 0 0 0 0 0999 V2000
5
+ 24.2380 89.5030 4.5820 C 0 0 0 0 0
6
+ 24.4390 88.1400 3.9450 C 0 0 0 0 0
7
+ 24.8070 88.3800 2.4910 C 0 0 0 0 0
8
+ 25.5560 87.3460 4.6120 C 0 0 0 0 0
9
+ 23.1110 89.5010 5.6010 C 0 0 0 0 0
10
+ 23.0250 88.5750 6.3950 O 0 0 0 0 0
11
+ 22.2600 90.5380 5.5580 N 0 0 0 0 0
12
+ 21.1750 90.8440 6.4950 C 0 0 0 0 0
13
+ 21.8540 91.5580 7.6520 C 0 0 0 0 0
14
+ 22.7770 91.0870 8.3380 O 0 0 0 0 0
15
+ 20.3940 89.5530 6.9790 C 0 0 0 0 0
16
+ 20.0610 89.5660 8.4670 C 0 0 0 0 0
17
+ 19.1010 89.4700 6.1680 C 0 0 0 0 0
18
+ 21.4680 92.8200 7.7310 N 0 0 0 0 0
19
+ 21.8940 93.7270 8.7720 C 0 0 0 0 0
20
+ 20.6120 94.4610 9.0210 C 0 0 0 0 0
21
+ 20.0380 95.1210 8.1510 O 0 0 0 0 0
22
+ 23.0360 94.6910 8.3220 C 0 0 0 0 0
23
+ 23.0090 94.8930 6.8280 C 0 0 0 0 0
24
+ 22.8950 96.0340 9.0430 C 0 0 0 0 0
25
+ 20.1640 94.2290 10.2360 N 0 0 0 0 0
26
+ 18.8970 94.7300 10.6740 C 0 0 0 0 0
27
+ 17.9720 93.5430 10.7320 C 0 0 0 0 0
28
+ 17.8000 92.5160 9.6040 C 0 0 0 0 0
29
+ 17.1820 91.2830 10.2060 C 0 0 0 0 0
30
+ 16.8960 92.9840 8.5080 C 0 0 0 0 0
31
+ 19.0580 95.4210 12.0390 C 0 0 0 0 0
32
+ 19.8530 94.5500 12.8240 O 0 0 0 0 0
33
+ 19.8420 96.7200 12.0830 C 0 0 0 0 0
34
+ 19.0400 97.8300 11.4280 C 0 0 0 0 0
35
+ 19.1230 98.0330 10.2100 O 0 0 0 0 0
36
+ 18.2580 98.5550 12.2190 N 0 0 0 0 0
37
+ 17.4480 99.6430 11.7210 C 0 0 0 0 0
38
+ 18.3100 100.8820 11.6790 C 0 0 0 0 0
39
+ 18.3520 101.6860 12.6110 O 0 0 0 0 0
40
+ 16.2830 99.9060 12.6400 C 0 0 0 0 0
41
+ 19.0660 100.9390 10.5800 N 0 0 0 0 0
42
+ 19.9820 102.0230 10.2820 C 0 0 0 0 0
43
+ 21.2870 101.3660 9.8230 C 0 0 0 0 0
44
+ 22.4660 100.9890 10.7240 C 0 0 0 0 0
45
+ 22.1070 100.9150 12.1970 C 0 0 0 0 0
46
+ 22.9420 99.6110 10.2660 C 0 0 0 0 0
47
+ 19.4300 103.0190 9.2280 C 0 0 0 0 0
48
+ 19.9530 102.5490 7.9800 O 0 0 0 0 0
49
+ 17.8990 103.0430 9.0190 C 0 0 0 0 0
50
+ 17.1810 104.3480 9.3800 C 0 0 0 0 0
51
+ 16.7940 104.5420 10.5450 O 0 0 0 0 0
52
+ 16.9310 105.1430 8.4590 O 0 0 0 0 0
53
+ 23.9808 90.2106 3.7938 H 0 0 0 0 0
54
+ 25.1594 89.7756 5.0966 H 0 0 0 0 0
55
+ 23.5234 87.5587 4.0536 H 0 0 0 0 0
56
+ 25.7397 88.9419 2.4416 H 0 0 0 0 0
57
+ 24.9313 87.4220 1.9861 H 0 0 0 0 0
58
+ 24.0132 88.9477 2.0056 H 0 0 0 0 0
59
+ 25.6776 86.3917 4.0996 H 0 0 0 0 0
60
+ 26.4860 87.9116 4.5551 H 0 0 0 0 0
61
+ 25.3003 87.1689 5.6567 H 0 0 0 0 0
62
+ 22.3826 91.1893 4.7827 H 0 0 0 0 0
63
+ 20.4073 91.4564 6.0221 H 0 0 0 0 0
64
+ 21.0373 88.6873 6.8216 H 0 0 0 0 0
65
+ 20.9838 89.6255 9.0440 H 0 0 0 0 0
66
+ 19.4350 90.4299 8.6904 H 0 0 0 0 0
67
+ 19.5270 88.6519 8.7265 H 0 0 0 0 0
68
+ 18.5051 90.3656 6.3440 H 0 0 0 0 0
69
+ 19.3428 89.3954 5.1078 H 0 0 0 0 0
70
+ 18.5363 88.5900 6.4760 H 0 0 0 0 0
71
+ 20.8327 93.1738 7.0157 H 0 0 0 0 0
72
+ 22.3263 93.2318 9.6415 H 0 0 0 0 0
73
+ 23.9941 94.2429 8.5855 H 0 0 0 0 0
74
+ 23.1428 93.9325 6.3303 H 0 0 0 0 0
75
+ 22.0505 95.3235 6.5381 H 0 0 0 0 0
76
+ 23.8143 95.5685 6.5394 H 0 0 0 0 0
77
+ 21.9302 96.4775 8.7969 H 0 0 0 0 0
78
+ 22.9595 95.8755 10.1195 H 0 0 0 0 0
79
+ 23.6953 96.7019 8.7242 H 0 0 0 0 0
80
+ 20.7326 93.6796 10.8804 H 0 0 0 0 0
81
+ 18.4875 95.4811 9.9985 H 0 0 0 0 0
82
+ 16.9891 94.0122 10.7752 H 0 0 0 0 0
83
+ 18.4075 92.9439 11.5317 H 0 0 0 0 0
84
+ 18.7825 92.3392 9.1665 H 0 0 0 0 0
85
+ 17.8390 90.8908 10.9823 H 0 0 0 0 0
86
+ 16.2155 91.5378 10.6408 H 0 0 0 0 0
87
+ 17.0454 90.5304 9.4294 H 0 0 0 0 0
88
+ 15.9072 93.1903 8.9176 H 0 0 0 0 0
89
+ 17.3041 93.8926 8.0652 H 0 0 0 0 0
90
+ 16.8203 92.2089 7.7454 H 0 0 0 0 0
91
+ 18.0387 95.6391 12.3576 H 0 0 0 0 0
92
+ 19.9856 94.9356 13.6931 H 0 0 0 0 0
93
+ 20.7820 96.5909 11.5465 H 0 0 0 0 0
94
+ 20.0409 96.9849 13.1215 H 0 0 0 0 0
95
+ 18.2279 98.3359 13.2147 H 0 0 0 0 0
96
+ 17.0660 99.3849 10.7333 H 0 0 0 0 0
97
+ 15.6660 99.0100 12.7080 H 0 0 0 0 0
98
+ 16.6551 100.1685 13.6303 H 0 0 0 0 0
99
+ 15.6881 100.7291 12.2441 H 0 0 0 0 0
100
+ 18.9950 100.1737 9.9094 H 0 0 0 0 0
101
+ 20.1372 102.6364 11.1695 H 0 0 0 0 0
102
+ 21.7223 102.1430 9.1946 H 0 0 0 0 0
103
+ 20.9411 100.3898 9.4832 H 0 0 0 0 0
104
+ 23.2291 101.7621 10.6338 H 0 0 0 0 0
105
+ 21.7404 101.8861 12.5295 H 0 0 0 0 0
106
+ 21.3317 100.1630 12.3434 H 0 0 0 0 0
107
+ 22.9920 100.6429 12.7721 H 0 0 0 0 0
108
+ 22.1278 98.8938 10.3698 H 0 0 0 0 0
109
+ 23.2510 99.6632 9.2220 H 0 0 0 0 0
110
+ 23.7855 99.2966 10.8806 H 0 0 0 0 0
111
+ 19.7116 104.0151 9.5695 H 0 0 0 0 0
112
+ 19.6508 103.1220 7.2715 H 0 0 0 0 0
113
+ 17.4914 102.2803 9.6825 H 0 0 0 0 0
114
+ 17.7374 102.8945 7.9513 H 0 0 0 0 0
115
+ 17.0874 103.8182 11.1032 H 0 0 0 0 0
116
+ 8 7 1 0 0 0
117
+ 8 11 1 0 0 0
118
+ 9 8 1 0 0 0
119
+ 9 10 2 0 0 0
120
+ 11 13 1 0 0 0
121
+ 11 12 1 0 0 0
122
+ 15 14 1 0 0 0
123
+ 15 18 1 0 0 0
124
+ 16 15 1 0 0 0
125
+ 16 17 2 0 0 0
126
+ 18 20 1 0 0 0
127
+ 18 19 1 0 0 0
128
+ 14 9 1 0 0 0
129
+ 32 33 1 0 0 0
130
+ 33 36 1 0 0 0
131
+ 33 34 1 0 0 0
132
+ 34 35 2 0 0 0
133
+ 1 2 1 0 0 0
134
+ 5 1 1 0 0 0
135
+ 2 3 1 0 0 0
136
+ 2 4 1 0 0 0
137
+ 5 6 2 0 0 0
138
+ 7 5 1 0 0 0
139
+ 21 16 1 0 0 0
140
+ 22 21 1 0 0 0
141
+ 22 23 1 0 0 0
142
+ 27 22 1 0 0 0
143
+ 23 24 1 0 0 0
144
+ 24 25 1 0 0 0
145
+ 24 26 1 0 0 0
146
+ 27 28 1 0 0 0
147
+ 29 27 1 0 0 0
148
+ 30 29 1 0 0 0
149
+ 30 31 2 0 0 0
150
+ 32 30 1 0 0 0
151
+ 34 37 1 0 0 0
152
+ 37 38 1 0 0 0
153
+ 38 39 1 0 0 0
154
+ 38 43 1 0 0 0
155
+ 39 40 1 0 0 0
156
+ 40 41 1 0 0 0
157
+ 40 42 1 0 0 0
158
+ 43 44 1 0 0 0
159
+ 43 45 1 0 0 0
160
+ 45 46 1 0 0 0
161
+ 46 47 1 0 0 0
162
+ 46 48 2 0 0 0
163
+ 1 49 1 0 0 0
164
+ 1 50 1 0 0 0
165
+ 2 51 1 0 0 0
166
+ 3 52 1 0 0 0
167
+ 3 53 1 0 0 0
168
+ 3 54 1 0 0 0
169
+ 4 55 1 0 0 0
170
+ 4 56 1 0 0 0
171
+ 4 57 1 0 0 0
172
+ 7 58 1 0 0 0
173
+ 8 59 1 0 0 0
174
+ 11 60 1 0 0 0
175
+ 12 61 1 0 0 0
176
+ 12 62 1 0 0 0
177
+ 12 63 1 0 0 0
178
+ 13 64 1 0 0 0
179
+ 13 65 1 0 0 0
180
+ 13 66 1 0 0 0
181
+ 14 67 1 0 0 0
182
+ 15 68 1 0 0 0
183
+ 18 69 1 0 0 0
184
+ 19 70 1 0 0 0
185
+ 19 71 1 0 0 0
186
+ 19 72 1 0 0 0
187
+ 20 73 1 0 0 0
188
+ 20 74 1 0 0 0
189
+ 20 75 1 0 0 0
190
+ 21 76 1 0 0 0
191
+ 22 77 1 0 0 0
192
+ 23 78 1 0 0 0
193
+ 23 79 1 0 0 0
194
+ 24 80 1 0 0 0
195
+ 25 81 1 0 0 0
196
+ 25 82 1 0 0 0
197
+ 25 83 1 0 0 0
198
+ 26 84 1 0 0 0
199
+ 26 85 1 0 0 0
200
+ 26 86 1 0 0 0
201
+ 27 87 1 0 0 0
202
+ 28 88 1 0 0 0
203
+ 29 89 1 0 0 0
204
+ 29 90 1 0 0 0
205
+ 32 91 1 0 0 0
206
+ 33 92 1 0 0 0
207
+ 36 93 1 0 0 0
208
+ 36 94 1 0 0 0
209
+ 36 95 1 0 0 0
210
+ 37 96 1 0 0 0
211
+ 38 97 1 0 0 0
212
+ 39 98 1 0 0 0
213
+ 39 99 1 0 0 0
214
+ 40100 1 0 0 0
215
+ 41101 1 0 0 0
216
+ 41102 1 0 0 0
217
+ 41103 1 0 0 0
218
+ 42104 1 0 0 0
219
+ 42105 1 0 0 0
220
+ 42106 1 0 0 0
221
+ 43107 1 0 0 0
222
+ 44108 1 0 0 0
223
+ 45109 1 0 0 0
224
+ 45110 1 0 0 0
225
+ 47111 1 0 0 0
226
+ M END
227
+ $$$$
1lyb/1lyb_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1lyb/1lyb_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1nja/1nja_ligand.mol2 ADDED
@@ -0,0 +1,81 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:45 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1nja_ligand
7
+ 32 33 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 N1 15.1840 46.7700 -52.4170 N.am 1 DCM -0.1675
14
+ 2 C2 14.3930 45.8310 -51.8040 C.2 1 DCM 0.2512
15
+ 3 N3 13.6130 46.2850 -50.7560 N.2 1 DCM -0.2774
16
+ 4 C4 13.6360 47.5830 -50.3560 C.2 1 DCM 0.0850
17
+ 5 C5 14.4610 48.5200 -51.0050 C.2 1 DCM 0.0083
18
+ 6 C6 15.2310 48.0420 -52.0540 C.2 1 DCM 0.0794
19
+ 7 O2 14.3930 44.6540 -52.1480 O.2 1 DCM -0.4066
20
+ 8 N4 12.9040 48.0020 -49.3460 N.pl3 1 DCM -0.3156
21
+ 9 C1' 16.0180 46.4250 -53.5420 C.3 1 DCM 0.1859
22
+ 10 C2' 15.2480 46.3280 -54.8550 C.3 1 DCM 0.0339
23
+ 11 C3' 16.4140 46.3740 -55.8260 C.3 1 DCM 0.0892
24
+ 12 C4' 17.3030 47.5340 -55.3580 C.3 1 DCM 0.1159
25
+ 13 O4' 17.1420 47.3690 -53.8730 O.3 1 DCM -0.3368
26
+ 14 O3' 17.1580 45.1450 -55.6540 O.3 1 DCM -0.3889
27
+ 15 C5' 16.7270 48.8740 -55.8280 C.3 1 DCM 0.1071
28
+ 16 O5' 16.9780 48.9670 -57.2610 O.3 1 DCM -0.2734
29
+ 17 P 15.9390 49.3110 -58.3770 P.3 1 DCM 0.2008
30
+ 18 O1P 16.4890 49.0510 -59.7300 O.co2 1 DCM -0.5537
31
+ 19 O2P 14.8250 48.3920 -58.1470 O.co2 1 DCM -0.5537
32
+ 20 O3P 15.5140 50.7430 -58.3510 O.co2 1 DCM -0.5537
33
+ 21 H1 14.4929 49.5648 -50.6996 H 1 DCM 0.0373
34
+ 22 H2 15.8872 48.7263 -52.5898 H 1 DCM 0.1328
35
+ 23 H3 12.9380 48.9911 -49.0608 H 1 DCM 0.1833
36
+ 24 H4 12.2970 47.3408 -48.8406 H 1 DCM 0.1833
37
+ 25 H5 16.4537 45.4417 -53.3111 H 1 DCM 0.0999
38
+ 26 H6 14.5632 47.1775 -54.9940 H 1 DCM 0.0347
39
+ 27 H7 14.6847 45.3864 -54.9330 H 1 DCM 0.0347
40
+ 28 H8 16.0814 46.5054 -56.8662 H 1 DCM 0.0622
41
+ 29 H9 18.3479 47.4294 -55.6855 H 1 DCM 0.0649
42
+ 30 H10 17.8988 45.1388 -56.2486 H 1 DCM 0.2099
43
+ 31 H11 17.2234 49.7035 -55.3030 H 1 DCM 0.0639
44
+ 32 H12 15.6454 48.9102 -55.6309 H 1 DCM 0.0639
45
+ @<TRIPOS>BOND
46
+ 1 1 9 1
47
+ 2 1 6 1
48
+ 3 1 2 am
49
+ 4 2 7 2
50
+ 5 2 3 1
51
+ 6 3 4 2
52
+ 7 4 8 1
53
+ 8 4 5 1
54
+ 9 5 6 2
55
+ 10 9 13 1
56
+ 11 9 10 1
57
+ 12 10 11 1
58
+ 13 11 14 1
59
+ 14 11 12 1
60
+ 15 12 15 1
61
+ 16 12 13 1
62
+ 17 15 16 1
63
+ 18 16 17 1
64
+ 19 17 20 ar
65
+ 20 17 19 ar
66
+ 21 17 18 ar
67
+ 22 5 21 1
68
+ 23 6 22 1
69
+ 24 8 23 1
70
+ 25 8 24 1
71
+ 26 9 25 1
72
+ 27 10 26 1
73
+ 28 10 27 1
74
+ 29 11 28 1
75
+ 30 12 29 1
76
+ 31 14 30 1
77
+ 32 15 31 1
78
+ 33 15 32 1
79
+ @<TRIPOS>SUBSTRUCTURE
80
+ 1 DCM 1
81
+
1nja/1nja_ligand.sdf ADDED
@@ -0,0 +1,75 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1nja_ligand
2
+ -I-interpret-
3
+
4
+ 34 35 0 0 0 0 0 0 0 0999 V2000
5
+ 15.1840 46.7700 -52.4170 N 0 0 0 0 0
6
+ 14.3930 45.8310 -51.8040 C 0 0 0 0 0
7
+ 13.6130 46.2850 -50.7560 N 0 0 0 0 0
8
+ 13.6360 47.5830 -50.3560 C 0 0 0 0 0
9
+ 14.4610 48.5200 -51.0050 C 0 0 0 0 0
10
+ 15.2310 48.0420 -52.0540 C 0 0 0 0 0
11
+ 14.3930 44.6540 -52.1480 O 0 0 0 0 0
12
+ 12.9040 48.0020 -49.3460 N 0 0 0 0 0
13
+ 16.0180 46.4250 -53.5420 C 0 0 0 0 0
14
+ 15.2480 46.3280 -54.8550 C 0 0 0 0 0
15
+ 16.4140 46.3740 -55.8260 C 0 0 0 0 0
16
+ 17.3030 47.5340 -55.3580 C 0 0 0 0 0
17
+ 17.1420 47.3690 -53.8730 O 0 0 0 0 0
18
+ 17.1580 45.1450 -55.6540 O 0 0 0 0 0
19
+ 16.7270 48.8740 -55.8280 C 0 0 0 0 0
20
+ 16.9780 48.9670 -57.2610 O 0 0 0 0 0
21
+ 15.9390 49.3110 -58.3770 P 0 0 0 0 0
22
+ 16.4890 49.0510 -59.7300 O 0 0 0 0 0
23
+ 14.8250 48.3920 -58.1470 O 0 0 0 0 0
24
+ 15.5140 50.7430 -58.3510 O 0 0 0 0 0
25
+ 14.4930 49.5658 -50.6993 H 0 0 0 0 0
26
+ 15.8878 48.7269 -52.5902 H 0 0 0 0 0
27
+ 12.3029 47.3473 -48.8456 H 0 0 0 0 0
28
+ 12.9376 48.9815 -49.0635 H 0 0 0 0 0
29
+ 16.4158 45.4747 -53.1860 H 0 0 0 0 0
30
+ 14.4981 47.1049 -55.0038 H 0 0 0 0 0
31
+ 14.6104 45.4488 -54.9473 H 0 0 0 0 0
32
+ 16.0970 46.4946 -56.8619 H 0 0 0 0 0
33
+ 18.3304 47.5255 -55.7221 H 0 0 0 0 0
34
+ 17.9066 45.1387 -56.2549 H 0 0 0 0 0
35
+ 17.1981 49.7028 -55.2995 H 0 0 0 0 0
36
+ 15.6586 48.9288 -55.6194 H 0 0 0 0 0
37
+ 17.2225 49.6477 -59.8961 H 0 0 0 0 0
38
+ 16.2768 51.3049 -58.5062 H 0 0 0 0 0
39
+ 1 9 1 0 0 0
40
+ 1 6 1 0 0 0
41
+ 1 2 1 0 0 0
42
+ 2 7 2 0 0 0
43
+ 2 3 1 0 0 0
44
+ 3 4 2 0 0 0
45
+ 4 8 1 0 0 0
46
+ 4 5 1 0 0 0
47
+ 5 6 2 0 0 0
48
+ 9 13 1 0 0 0
49
+ 9 10 1 0 0 0
50
+ 10 11 1 0 0 0
51
+ 11 14 1 0 0 0
52
+ 11 12 1 0 0 0
53
+ 12 15 1 0 0 0
54
+ 12 13 1 0 0 0
55
+ 15 16 1 0 0 0
56
+ 16 17 1 0 0 0
57
+ 17 20 1 0 0 0
58
+ 17 19 2 0 0 0
59
+ 17 18 1 0 0 0
60
+ 5 21 1 0 0 0
61
+ 6 22 1 0 0 0
62
+ 8 23 1 0 0 0
63
+ 8 24 1 0 0 0
64
+ 9 25 1 0 0 0
65
+ 10 26 1 0 0 0
66
+ 10 27 1 0 0 0
67
+ 11 28 1 0 0 0
68
+ 12 29 1 0 0 0
69
+ 14 30 1 0 0 0
70
+ 15 31 1 0 0 0
71
+ 15 32 1 0 0 0
72
+ 18 33 1 0 0 0
73
+ 20 34 1 0 0 0
74
+ M END
75
+ $$$$
1nja/1nja_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1nja/1nja_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1oit/1oit_ligand.mol2 ADDED
@@ -0,0 +1,101 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:50 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1oit_ligand
7
+ 41 44 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C22 8.7010 -11.7790 10.8180 C.ar 1 HDT -0.0340
14
+ 2 N1 14.2760 -8.0000 10.5420 N.ar 1 HDT -0.2652
15
+ 3 C2 13.6440 -8.7730 9.6490 C.ar 1 HDT 0.0112
16
+ 4 C6 15.0850 -7.0060 10.2360 C.ar 1 HDT 0.1859
17
+ 5 C5 15.3610 -6.6730 8.9220 C.ar 1 HDT 0.0142
18
+ 6 C4 14.7240 -7.4570 7.9590 C.ar 1 HDT -0.0355
19
+ 7 C3 13.8620 -8.5060 8.3010 C.ar 1 HDT -0.0311
20
+ 8 C11 13.8370 -9.4040 13.9460 C.ar 1 HDT 0.0187
21
+ 9 C10 13.4260 -9.0330 12.6760 C.ar 1 HDT 0.1176
22
+ 10 C9 14.2300 -8.0450 11.8910 C.2 1 HDT 0.1640
23
+ 11 C8 15.0280 -7.0750 12.3850 C.2 1 HDT 0.1627
24
+ 12 C12 13.0600 -10.3220 14.6380 C.ar 1 HDT 0.0487
25
+ 13 C17 9.7240 -10.8810 11.1420 C.ar 1 HDT 0.0703
26
+ 14 C14 11.5570 -10.4680 12.8310 C.ar 1 HDT 0.2336
27
+ 15 N15 12.3030 -9.5790 12.1380 N.ar 1 HDT -0.2281
28
+ 16 C18 9.8970 -9.7540 10.3420 C.ar 1 HDT -0.0340
29
+ 17 C19 9.1070 -9.5620 9.2060 C.ar 1 HDT -0.0431
30
+ 18 C20 8.1190 -10.4800 8.8680 C.ar 1 HDT 0.0979
31
+ 19 O26 6.0810 -9.4490 7.9890 O.2 1 HDT -0.1518
32
+ 20 S23 7.1980 -10.2430 7.5750 S.o2 1 HDT 0.0615
33
+ 21 O25 6.7240 -11.4980 7.0520 O.2 1 HDT -0.1518
34
+ 22 N24 8.0040 -9.4540 6.4390 N.am 1 HDT -0.2620
35
+ 23 C21 7.9130 -11.5920 9.6840 C.ar 1 HDT -0.0431
36
+ 24 N16 10.4440 -11.0810 12.3350 N.pl3 1 HDT -0.2343
37
+ 25 N13 11.9590 -10.8300 14.0680 N.ar 1 HDT -0.2172
38
+ 26 N7 15.5600 -6.4310 11.4210 N.pl3 1 HDT -0.1915
39
+ 27 H1 8.5186 -12.6337 11.4593 H 1 HDT 0.0549
40
+ 28 H2 12.9877 -9.5760 9.9646 H 1 HDT 0.0844
41
+ 29 H3 16.0264 -5.8589 8.6584 H 1 HDT 0.0763
42
+ 30 H4 14.9027 -7.2467 6.9107 H 1 HDT 0.0745
43
+ 31 H5 13.3756 -9.0966 7.5331 H 1 HDT 0.0735
44
+ 32 H6 14.7374 -8.9901 14.3853 H 1 HDT 0.0944
45
+ 33 H7 15.1922 -6.8734 13.4425 H 1 HDT 0.1768
46
+ 34 H8 13.3434 -10.6278 15.6386 H 1 HDT 0.0979
47
+ 35 H9 10.6507 -9.0200 10.6030 H 1 HDT 0.0549
48
+ 36 H10 9.2657 -8.6896 8.5825 H 1 HDT 0.0611
49
+ 37 H11 7.5582 -9.2331 5.5715 H 1 HDT 0.1634
50
+ 38 H12 8.9533 -9.1820 6.5968 H 1 HDT 0.1634
51
+ 39 H13 7.1402 -12.3106 9.4362 H 1 HDT 0.0611
52
+ 40 H14 10.0627 -11.8216 12.9408 H 1 HDT 0.2224
53
+ 41 H15 16.2141 -5.6392 11.4993 H 1 HDT 0.2774
54
+ @<TRIPOS>BOND
55
+ 1 13 1 ar
56
+ 2 1 23 ar
57
+ 3 2 3 ar
58
+ 4 2 4 ar
59
+ 5 10 2 1
60
+ 6 3 7 ar
61
+ 7 4 5 ar
62
+ 8 5 6 ar
63
+ 9 7 6 ar
64
+ 10 9 8 ar
65
+ 11 9 10 1
66
+ 12 10 11 2
67
+ 13 8 12 ar
68
+ 14 13 16 ar
69
+ 15 24 13 1
70
+ 16 15 14 ar
71
+ 17 14 24 1
72
+ 18 14 25 ar
73
+ 19 15 9 ar
74
+ 20 16 17 ar
75
+ 21 17 18 ar
76
+ 22 18 20 1
77
+ 23 18 23 ar
78
+ 24 20 21 2
79
+ 25 20 22 am
80
+ 26 25 12 ar
81
+ 27 4 26 1
82
+ 28 26 11 1
83
+ 29 20 19 2
84
+ 30 1 27 1
85
+ 31 3 28 1
86
+ 32 5 29 1
87
+ 33 6 30 1
88
+ 34 7 31 1
89
+ 35 8 32 1
90
+ 36 11 33 1
91
+ 37 12 34 1
92
+ 38 16 35 1
93
+ 39 17 36 1
94
+ 40 22 37 1
95
+ 41 22 38 1
96
+ 42 23 39 1
97
+ 43 24 40 1
98
+ 44 26 41 1
99
+ @<TRIPOS>SUBSTRUCTURE
100
+ 1 HDT 1
101
+
1oit/1oit_ligand.sdf ADDED
@@ -0,0 +1,89 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1oit_ligand
2
+ -I-interpret-
3
+
4
+ 40 43 0 0 0 0 0 0 0 0999 V2000
5
+ 8.7010 -11.7790 10.8180 C 0 0 0 0 0
6
+ 14.2760 -8.0000 10.5420 N 0 0 0 0 0
7
+ 13.6440 -8.7730 9.6490 C 0 0 0 0 0
8
+ 15.0850 -7.0060 10.2360 C 0 0 0 0 0
9
+ 15.3610 -6.6730 8.9220 C 0 0 0 0 0
10
+ 14.7240 -7.4570 7.9590 C 0 0 0 0 0
11
+ 13.8620 -8.5060 8.3010 C 0 0 0 0 0
12
+ 13.8370 -9.4040 13.9460 C 0 0 0 0 0
13
+ 13.4260 -9.0330 12.6760 C 0 0 0 0 0
14
+ 14.2300 -8.0450 11.8910 C 0 0 0 0 0
15
+ 15.0280 -7.0750 12.3850 C 0 0 0 0 0
16
+ 13.0600 -10.3220 14.6380 C 0 0 0 0 0
17
+ 9.7240 -10.8810 11.1420 C 0 0 0 0 0
18
+ 11.5570 -10.4680 12.8310 C 0 0 0 0 0
19
+ 12.3030 -9.5790 12.1380 N 0 0 0 0 0
20
+ 9.8970 -9.7540 10.3420 C 0 0 0 0 0
21
+ 9.1070 -9.5620 9.2060 C 0 0 0 0 0
22
+ 8.1190 -10.4800 8.8680 C 0 0 0 0 0
23
+ 6.0810 -9.4490 7.9890 O 0 0 0 0 0
24
+ 7.1980 -10.2430 7.5750 S 0 0 0 0 0
25
+ 6.7240 -11.4980 7.0520 O 0 0 0 0 0
26
+ 8.0040 -9.4540 6.4390 N 0 0 0 0 0
27
+ 7.9130 -11.5920 9.6840 C 0 0 0 0 0
28
+ 10.4440 -11.0810 12.3350 N 0 0 0 0 0
29
+ 11.9590 -10.8300 14.0680 N 0 0 0 0 0
30
+ 15.5600 -6.4310 11.4210 N 0 0 0 0 0
31
+ 8.5176 -12.6384 11.4628 H 0 0 0 0 0
32
+ 12.9841 -9.5804 9.9663 H 0 0 0 0 0
33
+ 16.0301 -5.8544 8.6569 H 0 0 0 0 0
34
+ 14.9036 -7.2455 6.9049 H 0 0 0 0 0
35
+ 13.3729 -9.0999 7.5289 H 0 0 0 0 0
36
+ 14.7424 -8.9878 14.3877 H 0 0 0 0 0
37
+ 15.1923 -6.8733 13.4435 H 0 0 0 0 0
38
+ 13.3450 -10.6295 15.6441 H 0 0 0 0 0
39
+ 10.6549 -9.0159 10.6045 H 0 0 0 0 0
40
+ 9.2666 -8.6847 8.5790 H 0 0 0 0 0
41
+ 8.1114 -9.8644 5.5114 H 0 0 0 0 0
42
+ 8.4102 -8.5408 6.6428 H 0 0 0 0 0
43
+ 7.1359 -12.3146 9.4349 H 0 0 0 0 0
44
+ 10.0664 -11.8144 12.9350 H 0 0 0 0 0
45
+ 13 1 4 0 0 0
46
+ 1 23 4 0 0 0
47
+ 2 3 4 0 0 0
48
+ 2 4 4 0 0 0
49
+ 10 2 4 0 0 0
50
+ 3 7 4 0 0 0
51
+ 4 5 4 0 0 0
52
+ 5 6 4 0 0 0
53
+ 7 6 4 0 0 0
54
+ 9 8 4 0 0 0
55
+ 9 10 1 0 0 0
56
+ 10 11 4 0 0 0
57
+ 8 12 4 0 0 0
58
+ 13 16 4 0 0 0
59
+ 24 13 1 0 0 0
60
+ 15 14 4 0 0 0
61
+ 14 24 1 0 0 0
62
+ 14 25 4 0 0 0
63
+ 15 9 4 0 0 0
64
+ 16 17 4 0 0 0
65
+ 17 18 4 0 0 0
66
+ 18 20 1 0 0 0
67
+ 18 23 4 0 0 0
68
+ 20 21 2 0 0 0
69
+ 20 22 1 0 0 0
70
+ 25 12 4 0 0 0
71
+ 4 26 4 0 0 0
72
+ 26 11 4 0 0 0
73
+ 20 19 2 0 0 0
74
+ 1 27 1 0 0 0
75
+ 3 28 1 0 0 0
76
+ 5 29 1 0 0 0
77
+ 6 30 1 0 0 0
78
+ 7 31 1 0 0 0
79
+ 8 32 1 0 0 0
80
+ 11 33 1 0 0 0
81
+ 12 34 1 0 0 0
82
+ 16 35 1 0 0 0
83
+ 17 36 1 0 0 0
84
+ 22 37 1 0 0 0
85
+ 22 38 1 0 0 0
86
+ 23 39 1 0 0 0
87
+ 24 40 1 0 0 0
88
+ M END
89
+ $$$$
1oit/1oit_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1oit/1oit_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1tou/1tou_ligand.mol2 ADDED
@@ -0,0 +1,87 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:51 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1tou_ligand
7
+ 35 36 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 F27 21.4910 5.6460 4.6240 F 1 B1V -0.2271
14
+ 2 C24 20.3120 5.0570 4.6360 C.3 1 B1V 0.3798
15
+ 3 F25 19.6730 5.4360 5.6480 F 1 B1V -0.2271
16
+ 4 F26 20.4800 3.7460 4.6790 F 1 B1V -0.2271
17
+ 5 C9 19.5870 5.4220 3.4300 C.2 1 B1V 0.0909
18
+ 6 N11 19.9250 4.8530 2.2500 N.2 1 B1V -0.2873
19
+ 7 C7 18.5770 6.3840 3.4600 C.2 1 B1V 0.0735
20
+ 8 C5 17.9330 6.7110 2.2700 C.2 1 B1V 0.2741
21
+ 9 O13 16.9360 7.6350 2.2460 O.2 1 B1V -0.3647
22
+ 10 N3 18.3000 6.1190 1.1250 N.am 1 B1V -0.1746
23
+ 11 C1 19.2910 5.1970 1.1210 C.2 1 B1V 0.2158
24
+ 12 S14 19.7160 4.4530 -0.4020 S.3 1 B1V 0.0005
25
+ 13 C15 21.0660 3.3370 0.0700 C.3 1 B1V 0.1088
26
+ 14 C16 22.4160 3.9900 -0.1690 C.2 1 B1V 0.1920
27
+ 15 O23 22.6210 4.6460 -1.1830 O.2 1 B1V -0.3957
28
+ 16 N17 23.4750 3.8060 0.7610 N.am 1 B1V -0.2723
29
+ 17 C18 23.0240 3.8540 2.1660 C.3 1 B1V 0.0339
30
+ 18 C19 24.1510 3.3950 3.0960 C.3 1 B1V -0.0325
31
+ 19 C20 25.4890 4.0960 2.8100 C.3 1 B1V -0.0494
32
+ 20 C21 25.7870 4.3780 1.3320 C.3 1 B1V -0.0325
33
+ 21 C22 24.5500 4.7960 0.5480 C.3 1 B1V 0.0339
34
+ 22 H1 18.2984 6.8688 4.3945 H 1 B1V 0.1218
35
+ 23 H2 17.8399 6.3594 0.2703 H 1 B1V 0.2581
36
+ 24 H3 20.9995 2.4172 -0.5296 H 1 B1V 0.0656
37
+ 25 H4 20.9705 3.0870 1.1369 H 1 B1V 0.0656
38
+ 26 H5 22.1554 3.1911 2.2922 H 1 B1V 0.0522
39
+ 27 H6 22.7386 4.8851 2.4216 H 1 B1V 0.0522
40
+ 28 H7 24.2894 2.3110 2.9705 H 1 B1V 0.0285
41
+ 29 H8 23.8579 3.6095 4.1343 H 1 B1V 0.0285
42
+ 30 H9 26.2954 3.4590 3.2022 H 1 B1V 0.0267
43
+ 31 H10 25.4884 5.0574 3.3445 H 1 B1V 0.0267
44
+ 32 H11 26.1995 3.4656 0.8767 H 1 B1V 0.0285
45
+ 33 H12 26.5306 5.1863 1.2717 H 1 B1V 0.0285
46
+ 34 H13 24.2127 5.7840 0.8946 H 1 B1V 0.0522
47
+ 35 H14 24.7947 4.8470 -0.5232 H 1 B1V 0.0522
48
+ @<TRIPOS>BOND
49
+ 1 1 2 1
50
+ 2 2 3 1
51
+ 3 2 4 1
52
+ 4 2 5 1
53
+ 5 5 6 1
54
+ 6 5 7 2
55
+ 7 6 11 2
56
+ 8 7 8 1
57
+ 9 8 9 2
58
+ 10 8 10 am
59
+ 11 10 11 am
60
+ 12 11 12 1
61
+ 13 12 13 1
62
+ 14 13 14 1
63
+ 15 14 15 2
64
+ 16 14 16 am
65
+ 17 16 17 1
66
+ 18 16 21 1
67
+ 19 17 18 1
68
+ 20 18 19 1
69
+ 21 19 20 1
70
+ 22 20 21 1
71
+ 23 7 22 1
72
+ 24 10 23 1
73
+ 25 13 24 1
74
+ 26 13 25 1
75
+ 27 17 26 1
76
+ 28 17 27 1
77
+ 29 18 28 1
78
+ 30 18 29 1
79
+ 31 19 30 1
80
+ 32 19 31 1
81
+ 33 20 32 1
82
+ 34 20 33 1
83
+ 35 21 34 1
84
+ 36 21 35 1
85
+ @<TRIPOS>SUBSTRUCTURE
86
+ 1 B1V 1
87
+
1tou/1tou_ligand.sdf ADDED
@@ -0,0 +1,77 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1tou_ligand
2
+ -I-interpret-
3
+
4
+ 35 36 0 0 0 0 0 0 0 0999 V2000
5
+ 21.4910 5.6460 4.6240 F 0 0 0 0 0
6
+ 20.3120 5.0570 4.6360 C 0 0 0 0 0
7
+ 19.6730 5.4360 5.6480 F 0 0 0 0 0
8
+ 20.4800 3.7460 4.6790 F 0 0 0 0 0
9
+ 19.5870 5.4220 3.4300 C 0 0 0 0 0
10
+ 19.9250 4.8530 2.2500 N 0 0 0 0 0
11
+ 18.5770 6.3840 3.4600 C 0 0 0 0 0
12
+ 17.9330 6.7110 2.2700 C 0 0 0 0 0
13
+ 16.9360 7.6350 2.2460 O 0 0 0 0 0
14
+ 18.3000 6.1190 1.1250 N 0 0 0 0 0
15
+ 19.2910 5.1970 1.1210 C 0 0 0 0 0
16
+ 19.7160 4.4530 -0.4020 S 0 0 0 0 0
17
+ 21.0660 3.3370 0.0700 C 0 0 0 0 0
18
+ 22.4160 3.9900 -0.1690 C 0 0 0 0 0
19
+ 22.6210 4.6460 -1.1830 O 0 0 0 0 0
20
+ 23.4750 3.8060 0.7610 N 0 0 0 0 0
21
+ 23.0240 3.8540 2.1660 C 0 0 0 0 0
22
+ 24.1510 3.3950 3.0960 C 0 0 0 0 0
23
+ 25.4890 4.0960 2.8100 C 0 0 0 0 0
24
+ 25.7870 4.3780 1.3320 C 0 0 0 0 0
25
+ 24.5500 4.7960 0.5480 C 0 0 0 0 0
26
+ 18.2981 6.8692 4.3953 H 0 0 0 0 0
27
+ 17.8307 6.3642 0.2532 H 0 0 0 0 0
28
+ 21.0015 2.4327 -0.5351 H 0 0 0 0 0
29
+ 20.9726 3.1020 1.1303 H 0 0 0 0 0
30
+ 22.1664 3.1926 2.2894 H 0 0 0 0 0
31
+ 22.7465 4.8775 2.4180 H 0 0 0 0 0
32
+ 24.2961 2.3261 2.9394 H 0 0 0 0 0
33
+ 23.8593 3.6402 4.1172 H 0 0 0 0 0
34
+ 26.2719 3.4235 3.1607 H 0 0 0 0 0
35
+ 25.4430 5.0651 3.3068 H 0 0 0 0 0
36
+ 26.1681 3.4585 0.8876 H 0 0 0 0 0
37
+ 26.5029 5.1987 1.2872 H 0 0 0 0 0
38
+ 24.2158 5.7751 0.8912 H 0 0 0 0 0
39
+ 24.7923 4.8468 -0.5135 H 0 0 0 0 0
40
+ 1 2 1 0 0 0
41
+ 2 3 1 0 0 0
42
+ 2 4 1 0 0 0
43
+ 2 5 1 0 0 0
44
+ 5 6 1 0 0 0
45
+ 5 7 2 0 0 0
46
+ 6 11 2 0 0 0
47
+ 7 8 1 0 0 0
48
+ 8 9 2 0 0 0
49
+ 8 10 1 0 0 0
50
+ 10 11 1 0 0 0
51
+ 11 12 1 0 0 0
52
+ 12 13 1 0 0 0
53
+ 13 14 1 0 0 0
54
+ 14 15 2 0 0 0
55
+ 14 16 1 0 0 0
56
+ 16 17 1 0 0 0
57
+ 16 21 1 0 0 0
58
+ 17 18 1 0 0 0
59
+ 18 19 1 0 0 0
60
+ 19 20 1 0 0 0
61
+ 20 21 1 0 0 0
62
+ 7 22 1 0 0 0
63
+ 10 23 1 0 0 0
64
+ 13 24 1 0 0 0
65
+ 13 25 1 0 0 0
66
+ 17 26 1 0 0 0
67
+ 17 27 1 0 0 0
68
+ 18 28 1 0 0 0
69
+ 18 29 1 0 0 0
70
+ 19 30 1 0 0 0
71
+ 19 31 1 0 0 0
72
+ 20 32 1 0 0 0
73
+ 20 33 1 0 0 0
74
+ 21 34 1 0 0 0
75
+ 21 35 1 0 0 0
76
+ M END
77
+ $$$$
1tou/1tou_protein_esmfold_aligned_tr_fix.pdb ADDED
@@ -0,0 +1,1023 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ATOM 1 C CYS A 1 3.073 0.551 10.009 1.00 84.84 C
2
+ ATOM 2 CA CYS A 1 3.842 0.344 11.308 1.00 84.39 C
3
+ ATOM 3 CB CYS A 1 4.635 -0.960 11.241 1.00 73.74 C
4
+ ATOM 4 N CYS A 1 2.939 0.334 12.453 1.00 79.28 N
5
+ ATOM 5 O CYS A 1 3.669 0.842 8.970 1.00 80.79 O
6
+ ATOM 6 SG CYS A 1 6.209 -0.903 12.125 1.00 63.77 S
7
+ ATOM 7 C ASP A 2 1.003 1.755 8.320 1.00 90.05 C
8
+ ATOM 8 CA ASP A 2 0.880 0.396 9.005 1.00 89.29 C
9
+ ATOM 9 CB ASP A 2 -0.583 0.110 9.348 1.00 86.10 C
10
+ ATOM 10 CG ASP A 2 -0.845 -1.353 9.660 1.00 77.36 C
11
+ ATOM 11 N ASP A 2 1.709 0.336 10.205 1.00 88.89 N
12
+ ATOM 12 O ASP A 2 0.881 1.854 7.098 1.00 89.05 O
13
+ ATOM 13 OD1 ASP A 2 -0.006 -2.210 9.309 1.00 71.14 O
14
+ ATOM 14 OD2 ASP A 2 -1.900 -1.651 10.258 1.00 74.40 O
15
+ ATOM 15 C ALA A 3 2.586 4.212 7.586 1.00 91.23 C
16
+ ATOM 16 CA ALA A 3 1.429 4.107 8.576 1.00 90.45 C
17
+ ATOM 17 CB ALA A 3 1.615 5.106 9.715 1.00 88.63 C
18
+ ATOM 18 N ALA A 3 1.312 2.749 9.103 1.00 90.48 N
19
+ ATOM 19 O ALA A 3 2.597 5.098 6.728 1.00 90.43 O
20
+ ATOM 20 C PHE A 4 4.547 2.580 5.499 1.00 94.07 C
21
+ ATOM 21 CA PHE A 4 4.734 3.385 6.779 1.00 94.44 C
22
+ ATOM 22 CB PHE A 4 5.962 2.879 7.544 1.00 94.16 C
23
+ ATOM 23 CD1 PHE A 4 7.187 4.801 8.611 1.00 92.49 C
24
+ ATOM 24 CD2 PHE A 4 5.797 3.429 9.991 1.00 92.30 C
25
+ ATOM 25 CE1 PHE A 4 7.521 5.580 9.715 1.00 91.84 C
26
+ ATOM 26 CE2 PHE A 4 6.127 4.204 11.099 1.00 91.88 C
27
+ ATOM 27 CG PHE A 4 6.323 3.720 8.739 1.00 93.85 C
28
+ ATOM 28 CZ PHE A 4 6.990 5.278 10.959 1.00 91.40 C
29
+ ATOM 29 N PHE A 4 3.543 3.312 7.617 1.00 94.11 N
30
+ ATOM 30 O PHE A 4 5.299 2.749 4.537 1.00 93.26 O
31
+ ATOM 31 C VAL A 5 3.079 1.509 3.102 1.00 94.25 C
32
+ ATOM 32 CA VAL A 5 3.380 0.747 4.390 1.00 94.48 C
33
+ ATOM 33 CB VAL A 5 2.253 -0.268 4.685 1.00 93.77 C
34
+ ATOM 34 CG1 VAL A 5 1.936 -1.097 3.442 1.00 90.50 C
35
+ ATOM 35 CG2 VAL A 5 2.643 -1.174 5.851 1.00 90.23 C
36
+ ATOM 36 N VAL A 5 3.555 1.689 5.492 1.00 94.54 N
37
+ ATOM 37 O VAL A 5 2.267 2.439 3.097 1.00 93.53 O
38
+ ATOM 38 C GLY A 6 4.823 1.909 -0.008 1.00 93.96 C
39
+ ATOM 39 CA GLY A 6 3.534 1.695 0.762 1.00 93.73 C
40
+ ATOM 40 N GLY A 6 3.742 1.091 2.069 1.00 93.72 N
41
+ ATOM 41 O GLY A 6 5.888 1.450 0.413 1.00 93.53 O
42
+ ATOM 42 C THR A 7 6.072 4.302 -1.903 1.00 94.51 C
43
+ ATOM 43 CA THR A 7 5.811 2.801 -2.000 1.00 94.52 C
44
+ ATOM 44 CB THR A 7 5.575 2.413 -3.471 1.00 93.76 C
45
+ ATOM 45 CG2 THR A 7 6.778 2.776 -4.336 1.00 88.19 C
46
+ ATOM 46 N THR A 7 4.679 2.418 -1.163 1.00 94.47 N
47
+ ATOM 47 O THR A 7 5.145 5.107 -2.018 1.00 94.04 O
48
+ ATOM 48 OG1 THR A 7 5.348 1.001 -3.557 1.00 87.76 O
49
+ ATOM 49 C TRP A 8 8.844 6.304 -2.437 1.00 94.54 C
50
+ ATOM 50 CA TRP A 8 7.748 5.937 -1.443 1.00 94.96 C
51
+ ATOM 51 CB TRP A 8 8.250 6.147 -0.012 1.00 94.69 C
52
+ ATOM 52 CD1 TRP A 8 7.050 4.557 1.607 1.00 91.89 C
53
+ ATOM 53 CD2 TRP A 8 6.300 6.666 1.658 1.00 91.98 C
54
+ ATOM 54 CE2 TRP A 8 5.561 5.902 2.587 1.00 92.46 C
55
+ ATOM 55 CE3 TRP A 8 6.005 8.028 1.513 1.00 93.10 C
56
+ ATOM 56 CG TRP A 8 7.247 5.787 1.044 1.00 93.97 C
57
+ ATOM 57 CH2 TRP A 8 4.277 7.790 3.207 1.00 90.72 C
58
+ ATOM 58 CZ2 TRP A 8 4.544 6.455 3.369 1.00 91.53 C
59
+ ATOM 59 CZ3 TRP A 8 4.994 8.577 2.292 1.00 91.53 C
60
+ ATOM 60 N TRP A 8 7.309 4.559 -1.636 1.00 94.72 N
61
+ ATOM 61 NE1 TRP A 8 6.037 4.619 2.537 1.00 92.72 N
62
+ ATOM 62 O TRP A 8 9.784 5.534 -2.647 1.00 93.77 O
63
+ ATOM 63 C LYS A 9 10.493 9.118 -3.461 1.00 94.91 C
64
+ ATOM 64 CA LYS A 9 9.658 7.965 -4.010 1.00 94.74 C
65
+ ATOM 65 CB LYS A 9 8.930 8.403 -5.282 1.00 93.23 C
66
+ ATOM 66 CD LYS A 9 9.074 9.229 -7.656 1.00 71.66 C
67
+ ATOM 67 CE LYS A 9 10.001 9.663 -8.783 1.00 63.04 C
68
+ ATOM 68 CG LYS A 9 9.857 8.791 -6.423 1.00 77.99 C
69
+ ATOM 69 N LYS A 9 8.706 7.484 -3.014 1.00 94.79 N
70
+ ATOM 70 NZ LYS A 9 9.237 10.094 -9.993 1.00 55.41 N
71
+ ATOM 71 O LYS A 9 9.949 10.092 -2.939 1.00 94.47 O
72
+ ATOM 72 C LEU A 10 12.531 11.323 -3.900 1.00 94.03 C
73
+ ATOM 73 CA LEU A 10 12.729 10.023 -3.128 1.00 94.33 C
74
+ ATOM 74 CB LEU A 10 14.185 9.564 -3.242 1.00 93.77 C
75
+ ATOM 75 CD1 LEU A 10 15.095 10.749 -1.229 1.00 89.78 C
76
+ ATOM 76 CD2 LEU A 10 16.644 10.037 -3.071 1.00 89.54 C
77
+ ATOM 77 CG LEU A 10 15.245 10.541 -2.733 1.00 92.54 C
78
+ ATOM 78 N LEU A 10 11.827 8.986 -3.616 1.00 94.17 N
79
+ ATOM 79 O LEU A 10 12.528 11.323 -5.133 1.00 93.30 O
80
+ ATOM 80 C VAL A 11 13.264 14.769 -3.424 1.00 93.99 C
81
+ ATOM 81 CA VAL A 11 12.200 13.759 -3.846 1.00 94.05 C
82
+ ATOM 82 CB VAL A 11 10.788 14.315 -3.550 1.00 93.12 C
83
+ ATOM 83 CG1 VAL A 11 9.715 13.426 -4.176 1.00 82.11 C
84
+ ATOM 84 CG2 VAL A 11 10.571 14.439 -2.042 1.00 81.42 C
85
+ ATOM 85 N VAL A 11 12.428 12.487 -3.167 1.00 94.25 N
86
+ ATOM 86 O VAL A 11 13.471 15.780 -4.100 1.00 93.15 O
87
+ ATOM 87 C SER A 12 15.962 14.713 -1.014 1.00 93.95 C
88
+ ATOM 88 CA SER A 12 14.966 15.420 -1.928 1.00 93.76 C
89
+ ATOM 89 CB SER A 12 14.405 16.657 -1.224 1.00 92.94 C
90
+ ATOM 90 N SER A 12 13.885 14.523 -2.325 1.00 93.72 N
91
+ ATOM 91 O SER A 12 15.615 13.736 -0.348 1.00 93.49 O
92
+ ATOM 92 OG SER A 12 13.940 16.330 0.074 1.00 82.43 O
93
+ ATOM 93 C SER A 13 19.184 15.774 0.110 1.00 93.73 C
94
+ ATOM 94 CA SER A 13 18.243 14.655 -0.320 1.00 94.06 C
95
+ ATOM 95 CB SER A 13 19.013 13.613 -1.133 1.00 92.78 C
96
+ ATOM 96 N SER A 13 17.118 15.176 -1.092 1.00 94.10 N
97
+ ATOM 97 O SER A 13 19.647 16.557 -0.722 1.00 92.59 O
98
+ ATOM 98 OG SER A 13 20.015 12.999 -0.341 1.00 77.92 O
99
+ ATOM 99 C GLU A 14 21.409 16.304 2.761 1.00 95.32 C
100
+ ATOM 100 CA GLU A 14 20.274 16.931 1.956 1.00 95.16 C
101
+ ATOM 101 CB GLU A 14 19.483 17.906 2.832 1.00 94.00 C
102
+ ATOM 102 CD GLU A 14 19.530 20.003 4.266 1.00 74.38 C
103
+ ATOM 103 CG GLU A 14 20.300 19.094 3.321 1.00 81.59 C
104
+ ATOM 104 N GLU A 14 19.391 15.907 1.403 1.00 95.15 N
105
+ ATOM 105 O GLU A 14 21.169 15.465 3.633 1.00 94.93 O
106
+ ATOM 106 OE1 GLU A 14 18.303 19.811 4.427 1.00 70.66 O
107
+ ATOM 107 OE2 GLU A 14 20.158 20.913 4.850 1.00 68.44 O
108
+ ATOM 108 C ASN A 15 24.127 14.958 3.195 1.00 95.45 C
109
+ ATOM 109 CA ASN A 15 23.824 16.451 3.280 1.00 95.31 C
110
+ ATOM 110 CB ASN A 15 23.721 16.890 4.742 1.00 94.56 C
111
+ ATOM 111 CG ASN A 15 25.078 17.076 5.393 1.00 90.17 C
112
+ ATOM 112 N ASN A 15 22.604 16.793 2.556 1.00 95.18 N
113
+ ATOM 113 ND2 ASN A 15 25.171 16.740 6.673 1.00 81.28 N
114
+ ATOM 114 O ASN A 15 24.807 14.408 4.063 1.00 94.98 O
115
+ ATOM 115 OD1 ASN A 15 26.033 17.519 4.749 1.00 81.21 O
116
+ ATOM 116 C PHE A 16 25.201 12.429 1.810 1.00 94.46 C
117
+ ATOM 117 CA PHE A 16 23.744 12.799 2.061 1.00 94.59 C
118
+ ATOM 118 CB PHE A 16 22.862 12.254 0.934 1.00 93.98 C
119
+ ATOM 119 CD1 PHE A 16 22.441 10.010 1.991 1.00 88.67 C
120
+ ATOM 120 CD2 PHE A 16 23.134 10.080 -0.297 1.00 88.52 C
121
+ ATOM 121 CE1 PHE A 16 22.393 8.618 1.938 1.00 88.78 C
122
+ ATOM 122 CE2 PHE A 16 23.089 8.689 -0.356 1.00 89.05 C
123
+ ATOM 123 CG PHE A 16 22.811 10.752 0.875 1.00 92.33 C
124
+ ATOM 124 CZ PHE A 16 22.719 7.961 0.762 1.00 87.65 C
125
+ ATOM 125 N PHE A 16 23.590 14.244 2.181 1.00 94.36 N
126
+ ATOM 126 O PHE A 16 25.702 11.447 2.362 1.00 93.90 O
127
+ ATOM 127 C ASP A 17 28.153 13.046 1.974 1.00 94.41 C
128
+ ATOM 128 CA ASP A 17 27.316 13.017 0.697 1.00 94.32 C
129
+ ATOM 129 CB ASP A 17 27.863 14.028 -0.313 1.00 93.45 C
130
+ ATOM 130 CG ASP A 17 29.292 13.734 -0.733 1.00 89.52 C
131
+ ATOM 131 N ASP A 17 25.911 13.290 0.985 1.00 94.17 N
132
+ ATOM 132 O ASP A 17 28.960 12.146 2.213 1.00 93.99 O
133
+ ATOM 133 OD1 ASP A 17 30.232 14.298 -0.133 1.00 85.00 O
134
+ ATOM 134 OD2 ASP A 17 29.480 12.932 -1.673 1.00 85.91 O
135
+ ATOM 135 C ASP A 18 28.428 12.993 4.980 1.00 95.08 C
136
+ ATOM 136 CA ASP A 18 28.713 14.160 4.036 1.00 94.90 C
137
+ ATOM 137 CB ASP A 18 28.399 15.487 4.728 1.00 94.22 C
138
+ ATOM 138 CG ASP A 18 28.987 16.686 4.006 1.00 90.75 C
139
+ ATOM 139 N ASP A 18 27.946 14.033 2.799 1.00 94.72 N
140
+ ATOM 140 O ASP A 18 29.339 12.482 5.636 1.00 94.81 O
141
+ ATOM 141 OD1 ASP A 18 30.003 16.533 3.296 1.00 85.74 O
142
+ ATOM 142 OD2 ASP A 18 28.428 17.796 4.150 1.00 87.18 O
143
+ ATOM 143 C TYR A 19 27.602 10.207 5.351 1.00 95.14 C
144
+ ATOM 144 CA TYR A 19 26.878 11.448 5.858 1.00 95.25 C
145
+ ATOM 145 CB TYR A 19 25.366 11.205 5.862 1.00 95.01 C
146
+ ATOM 146 CD1 TYR A 19 24.989 9.587 7.763 1.00 92.98 C
147
+ ATOM 147 CD2 TYR A 19 24.577 8.832 5.534 1.00 92.78 C
148
+ ATOM 148 CE1 TYR A 19 24.626 8.340 8.260 1.00 92.12 C
149
+ ATOM 149 CE2 TYR A 19 24.212 7.581 6.021 1.00 92.42 C
150
+ ATOM 150 CG TYR A 19 24.970 9.851 6.396 1.00 94.38 C
151
+ ATOM 151 CZ TYR A 19 24.239 7.344 7.382 1.00 91.41 C
152
+ ATOM 152 N TYR A 19 27.209 12.613 5.046 1.00 95.07 N
153
+ ATOM 153 O TYR A 19 28.210 9.471 6.134 1.00 94.72 O
154
+ ATOM 154 OH TYR A 19 23.879 6.107 7.868 1.00 88.47 O
155
+ ATOM 155 C MET A 20 29.745 8.846 3.736 1.00 94.15 C
156
+ ATOM 156 CA MET A 20 28.235 8.782 3.530 1.00 94.51 C
157
+ ATOM 157 CB MET A 20 27.917 8.610 2.044 1.00 93.86 C
158
+ ATOM 158 CE MET A 20 26.125 9.409 -0.680 1.00 86.31 C
159
+ ATOM 159 CG MET A 20 26.505 8.114 1.772 1.00 91.67 C
160
+ ATOM 160 N MET A 20 27.586 9.977 4.060 1.00 94.36 N
161
+ ATOM 161 O MET A 20 30.388 7.822 3.971 1.00 93.35 O
162
+ ATOM 162 SD MET A 20 26.225 7.729 -0.000 1.00 91.59 S
163
+ ATOM 163 C LYS A 21 31.953 9.824 5.368 1.00 94.30 C
164
+ ATOM 164 CA LYS A 21 31.639 10.195 3.922 1.00 94.51 C
165
+ ATOM 165 CB LYS A 21 32.073 11.636 3.645 1.00 93.87 C
166
+ ATOM 166 CD LYS A 21 33.930 13.333 3.558 1.00 86.34 C
167
+ ATOM 167 CE LYS A 21 35.407 13.596 3.816 1.00 81.15 C
168
+ ATOM 168 CG LYS A 21 33.561 11.883 3.842 1.00 90.27 C
169
+ ATOM 169 N LYS A 21 30.218 10.024 3.632 1.00 94.59 N
170
+ ATOM 170 NZ LYS A 21 35.775 15.015 3.532 1.00 72.66 N
171
+ ATOM 171 O LYS A 21 32.933 9.127 5.637 1.00 93.63 O
172
+ ATOM 172 C GLU A 22 31.247 8.495 7.961 1.00 94.65 C
173
+ ATOM 173 CA GLU A 22 31.358 9.991 7.682 1.00 95.02 C
174
+ ATOM 174 CB GLU A 22 30.350 10.762 8.539 1.00 94.52 C
175
+ ATOM 175 CD GLU A 22 31.963 11.047 10.481 1.00 88.88 C
176
+ ATOM 176 CG GLU A 22 30.576 10.612 10.036 1.00 92.24 C
177
+ ATOM 177 N GLU A 22 31.153 10.280 6.266 1.00 95.11 N
178
+ ATOM 178 O GLU A 22 31.988 7.955 8.785 1.00 93.80 O
179
+ ATOM 179 OE1 GLU A 22 32.509 12.016 9.907 1.00 87.74 O
180
+ ATOM 180 OE2 GLU A 22 32.510 10.411 11.410 1.00 87.81 O
181
+ ATOM 181 C VAL A 23 31.444 5.603 6.859 1.00 93.14 C
182
+ ATOM 182 CA VAL A 23 30.215 6.335 7.391 1.00 93.97 C
183
+ ATOM 183 CB VAL A 23 28.948 5.864 6.643 1.00 92.45 C
184
+ ATOM 184 CG1 VAL A 23 28.875 4.339 6.613 1.00 73.25 C
185
+ ATOM 185 CG2 VAL A 23 27.696 6.450 7.293 1.00 72.84 C
186
+ ATOM 186 N VAL A 23 30.407 7.777 7.267 1.00 94.41 N
187
+ ATOM 187 O VAL A 23 31.745 4.487 7.290 1.00 91.20 O
188
+ ATOM 188 C GLY A 24 33.160 5.229 3.918 1.00 92.43 C
189
+ ATOM 189 CA GLY A 24 33.332 5.706 5.347 1.00 92.57 C
190
+ ATOM 190 N GLY A 24 32.122 6.292 5.903 1.00 92.63 N
191
+ ATOM 191 O GLY A 24 33.919 4.380 3.446 1.00 91.26 O
192
+ ATOM 192 C VAL A 25 32.843 6.040 0.917 1.00 92.43 C
193
+ ATOM 193 CA VAL A 25 31.880 5.284 1.829 1.00 92.52 C
194
+ ATOM 194 CB VAL A 25 30.419 5.550 1.400 1.00 91.74 C
195
+ ATOM 195 CG1 VAL A 25 30.170 5.035 -0.017 1.00 88.04 C
196
+ ATOM 196 CG2 VAL A 25 29.448 4.903 2.385 1.00 87.78 C
197
+ ATOM 197 N VAL A 25 32.109 5.667 3.217 1.00 92.43 N
198
+ ATOM 198 O VAL A 25 33.031 7.249 1.069 1.00 91.54 O
199
+ ATOM 199 C GLY A 26 33.785 6.921 -1.860 1.00 92.17 C
200
+ ATOM 200 CA GLY A 26 34.418 5.896 -0.939 1.00 91.84 C
201
+ ATOM 201 N GLY A 26 33.470 5.294 -0.014 1.00 91.61 N
202
+ ATOM 202 O GLY A 26 32.572 6.898 -2.084 1.00 91.55 O
203
+ ATOM 203 C PHE A 27 33.401 8.475 -4.307 1.00 92.15 C
204
+ ATOM 204 CA PHE A 27 34.196 8.907 -3.081 1.00 92.41 C
205
+ ATOM 205 CB PHE A 27 35.407 9.743 -3.509 1.00 90.99 C
206
+ ATOM 206 CD1 PHE A 27 34.447 12.056 -3.756 1.00 78.23 C
207
+ ATOM 207 CD2 PHE A 27 35.318 10.970 -5.701 1.00 78.94 C
208
+ ATOM 208 CE1 PHE A 27 34.116 13.171 -4.522 1.00 78.04 C
209
+ ATOM 209 CE2 PHE A 27 34.990 12.081 -6.473 1.00 79.41 C
210
+ ATOM 210 CG PHE A 27 35.050 10.947 -4.338 1.00 84.93 C
211
+ ATOM 211 CZ PHE A 27 34.388 13.180 -5.881 1.00 75.89 C
212
+ ATOM 212 N PHE A 27 34.622 7.748 -2.305 1.00 92.13 N
213
+ ATOM 213 O PHE A 27 32.337 9.030 -4.592 1.00 91.12 O
214
+ ATOM 214 C ALA A 28 31.828 6.601 -6.054 1.00 91.74 C
215
+ ATOM 215 CA ALA A 28 33.220 7.145 -6.357 1.00 91.69 C
216
+ ATOM 216 CB ALA A 28 34.055 6.089 -7.079 1.00 89.84 C
217
+ ATOM 217 N ALA A 28 33.894 7.579 -5.136 1.00 91.67 N
218
+ ATOM 218 O ALA A 28 30.865 6.913 -6.758 1.00 90.69 O
219
+ ATOM 219 C THR A 29 29.527 6.307 -4.174 1.00 91.82 C
220
+ ATOM 220 CA THR A 29 30.487 5.217 -4.642 1.00 91.29 C
221
+ ATOM 221 CB THR A 29 30.665 4.172 -3.525 1.00 89.96 C
222
+ ATOM 222 CG2 THR A 29 29.324 3.573 -3.114 1.00 83.87 C
223
+ ATOM 223 N THR A 29 31.768 5.791 -5.040 1.00 91.16 N
224
+ ATOM 224 O THR A 29 28.333 6.262 -4.477 1.00 91.29 O
225
+ ATOM 225 OG1 THR A 29 31.522 3.123 -3.993 1.00 83.60 O
226
+ ATOM 226 C ARG A 30 28.549 9.158 -4.136 1.00 92.30 C
227
+ ATOM 227 CA ARG A 30 29.124 8.369 -2.966 1.00 92.89 C
228
+ ATOM 228 CB ARG A 30 29.898 9.304 -2.033 1.00 92.03 C
229
+ ATOM 229 CD ARG A 30 30.751 9.665 0.309 1.00 88.89 C
230
+ ATOM 230 CG ARG A 30 30.373 8.640 -0.751 1.00 90.13 C
231
+ ATOM 231 CZ ARG A 30 33.043 10.481 -0.136 1.00 85.46 C
232
+ ATOM 232 N ARG A 30 29.983 7.287 -3.436 1.00 92.76 N
233
+ ATOM 233 NE ARG A 30 31.722 10.630 -0.198 1.00 87.06 N
234
+ ATOM 234 NH1 ARG A 30 33.577 9.397 0.414 1.00 81.43 N
235
+ ATOM 235 NH2 ARG A 30 33.834 11.422 -0.628 1.00 81.13 N
236
+ ATOM 236 O ARG A 30 27.405 9.617 -4.080 1.00 91.21 O
237
+ ATOM 237 C LYS A 31 27.721 9.294 -7.010 1.00 92.07 C
238
+ ATOM 238 CA LYS A 31 28.878 10.025 -6.336 1.00 92.28 C
239
+ ATOM 239 CB LYS A 31 30.019 10.234 -7.334 1.00 89.71 C
240
+ ATOM 240 CD LYS A 31 31.867 11.765 -8.095 1.00 70.21 C
241
+ ATOM 241 CE LYS A 31 32.806 12.896 -7.699 1.00 61.61 C
242
+ ATOM 242 CG LYS A 31 31.016 11.306 -6.917 1.00 74.86 C
243
+ ATOM 243 N LYS A 31 29.350 9.295 -5.163 1.00 92.66 N
244
+ ATOM 244 NZ LYS A 31 33.511 13.470 -8.884 1.00 55.00 N
245
+ ATOM 245 O LYS A 31 26.709 9.907 -7.355 1.00 90.71 O
246
+ ATOM 246 C VAL A 32 25.580 7.179 -6.896 1.00 91.40 C
247
+ ATOM 247 CA VAL A 32 26.816 7.237 -7.792 1.00 91.20 C
248
+ ATOM 248 CB VAL A 32 27.312 5.809 -8.111 1.00 89.47 C
249
+ ATOM 249 CG1 VAL A 32 26.183 4.965 -8.701 1.00 77.57 C
250
+ ATOM 250 CG2 VAL A 32 28.501 5.860 -9.068 1.00 77.05 C
251
+ ATOM 251 N VAL A 32 27.855 8.034 -7.148 1.00 91.41 N
252
+ ATOM 252 O VAL A 32 24.454 7.341 -7.371 1.00 90.48 O
253
+ ATOM 253 C ALA A 33 23.914 8.202 -4.608 1.00 90.44 C
254
+ ATOM 254 CA ALA A 33 24.676 6.881 -4.675 1.00 90.61 C
255
+ ATOM 255 CB ALA A 33 25.190 6.496 -3.290 1.00 89.56 C
256
+ ATOM 256 N ALA A 33 25.783 6.961 -5.624 1.00 90.64 N
257
+ ATOM 257 O ALA A 33 22.687 8.212 -4.483 1.00 89.38 O
258
+ ATOM 258 C GLY A 34 23.113 10.957 -5.760 1.00 89.94 C
259
+ ATOM 259 CA GLY A 34 24.007 10.632 -4.578 1.00 90.58 C
260
+ ATOM 260 N GLY A 34 24.625 9.319 -4.672 1.00 90.79 N
261
+ ATOM 261 O GLY A 34 22.187 11.762 -5.642 1.00 88.15 O
262
+ ATOM 262 C MET A 35 21.375 9.606 -8.165 1.00 90.15 C
263
+ ATOM 263 CA MET A 35 22.603 10.507 -8.103 1.00 90.57 C
264
+ ATOM 264 CB MET A 35 23.472 10.294 -9.345 1.00 88.49 C
265
+ ATOM 265 CE MET A 35 26.359 9.663 -10.813 1.00 67.79 C
266
+ ATOM 266 CG MET A 35 24.537 11.361 -9.537 1.00 79.40 C
267
+ ATOM 267 N MET A 35 23.374 10.256 -6.888 1.00 90.75 N
268
+ ATOM 268 O MET A 35 20.486 9.817 -8.993 1.00 88.37 O
269
+ ATOM 269 SD MET A 35 25.428 11.186 -11.133 1.00 73.75 S
270
+ ATOM 270 C ALA A 36 19.007 8.261 -6.720 1.00 90.51 C
271
+ ATOM 271 CA ALA A 36 20.265 7.679 -7.358 1.00 90.56 C
272
+ ATOM 272 CB ALA A 36 20.675 6.393 -6.644 1.00 89.22 C
273
+ ATOM 273 N ALA A 36 21.360 8.646 -7.334 1.00 90.77 N
274
+ ATOM 274 O ALA A 36 19.090 9.085 -5.806 1.00 89.29 O
275
+ ATOM 275 C LYS A 37 15.792 7.013 -6.328 1.00 91.93 C
276
+ ATOM 276 CA LYS A 37 16.599 8.270 -6.641 1.00 91.80 C
277
+ ATOM 277 CB LYS A 37 15.826 9.158 -7.618 1.00 89.76 C
278
+ ATOM 278 CD LYS A 37 15.606 11.387 -8.769 1.00 79.67 C
279
+ ATOM 279 CE LYS A 37 16.243 12.749 -9.008 1.00 72.65 C
280
+ ATOM 280 CG LYS A 37 16.453 10.527 -7.839 1.00 82.84 C
281
+ ATOM 281 N LYS A 37 17.911 7.932 -7.184 1.00 91.71 N
282
+ ATOM 282 NZ LYS A 37 15.407 13.602 -9.904 1.00 64.60 N
283
+ ATOM 283 O LYS A 37 14.934 6.607 -7.115 1.00 90.76 O
284
+ ATOM 284 C PRO A 38 14.009 5.257 -4.648 1.00 92.78 C
285
+ ATOM 285 CA PRO A 38 15.493 5.135 -4.992 1.00 92.76 C
286
+ ATOM 286 CB PRO A 38 16.289 4.608 -3.795 1.00 91.85 C
287
+ ATOM 287 CD PRO A 38 17.063 6.894 -4.099 1.00 88.82 C
288
+ ATOM 288 CG PRO A 38 16.758 5.834 -3.079 1.00 89.45 C
289
+ ATOM 289 N PRO A 38 16.118 6.430 -5.270 1.00 92.72 N
290
+ ATOM 290 O PRO A 38 13.576 6.289 -4.131 1.00 92.06 O
291
+ ATOM 291 C ASN A 39 12.180 3.099 -3.121 1.00 94.15 C
292
+ ATOM 292 CA ASN A 39 12.008 3.911 -4.402 1.00 94.10 C
293
+ ATOM 293 CB ASN A 39 11.084 3.176 -5.376 1.00 92.75 C
294
+ ATOM 294 CG ASN A 39 10.748 4.005 -6.600 1.00 83.96 C
295
+ ATOM 295 N ASN A 39 13.292 4.197 -5.031 1.00 94.09 N
296
+ ATOM 296 ND2 ASN A 39 10.671 3.354 -7.754 1.00 72.83 N
297
+ ATOM 297 O ASN A 39 13.006 2.186 -3.066 1.00 93.58 O
298
+ ATOM 298 OD1 ASN A 39 10.561 5.221 -6.509 1.00 75.86 O
299
+ ATOM 299 C MET A 40 10.025 1.997 -0.764 1.00 94.83 C
300
+ ATOM 300 CA MET A 40 11.387 2.668 -0.906 1.00 94.91 C
301
+ ATOM 301 CB MET A 40 11.665 3.549 0.313 1.00 94.13 C
302
+ ATOM 302 CE MET A 40 13.834 4.382 2.581 1.00 83.27 C
303
+ ATOM 303 CG MET A 40 11.751 2.778 1.621 1.00 90.77 C
304
+ ATOM 304 N MET A 40 11.454 3.455 -2.134 1.00 94.79 N
305
+ ATOM 305 O MET A 40 8.989 2.660 -0.851 1.00 94.31 O
306
+ ATOM 306 SD MET A 40 12.161 3.856 3.047 1.00 89.23 S
307
+ ATOM 307 C ILE A 41 8.806 -0.709 0.899 1.00 95.27 C
308
+ ATOM 308 CA ILE A 41 8.816 -0.065 -0.485 1.00 95.26 C
309
+ ATOM 309 CB ILE A 41 8.674 -1.145 -1.580 1.00 94.61 C
310
+ ATOM 310 CD1 ILE A 41 9.122 -1.486 -4.080 1.00 84.45 C
311
+ ATOM 311 CG1 ILE A 41 8.758 -0.507 -2.973 1.00 90.78 C
312
+ ATOM 312 CG2 ILE A 41 7.362 -1.916 -1.410 1.00 90.62 C
313
+ ATOM 313 N ILE A 41 10.040 0.712 -0.656 1.00 95.18 N
314
+ ATOM 314 O ILE A 41 9.722 -1.456 1.251 1.00 94.94 O
315
+ ATOM 315 C ILE A 42 6.415 -1.833 3.089 1.00 95.35 C
316
+ ATOM 316 CA ILE A 42 7.671 -0.965 3.021 1.00 95.53 C
317
+ ATOM 317 CB ILE A 42 7.609 0.152 4.086 1.00 95.15 C
318
+ ATOM 318 CD1 ILE A 42 8.819 2.250 4.921 1.00 91.46 C
319
+ ATOM 319 CG1 ILE A 42 8.865 1.027 4.015 1.00 94.13 C
320
+ ATOM 320 CG2 ILE A 42 7.436 -0.445 5.486 1.00 93.97 C
321
+ ATOM 321 N ILE A 42 7.817 -0.415 1.678 1.00 95.44 N
322
+ ATOM 322 O ILE A 42 5.332 -1.399 2.690 1.00 94.87 O
323
+ ATOM 323 C SER A 43 5.490 -4.726 5.023 1.00 95.16 C
324
+ ATOM 324 CA SER A 43 5.445 -3.993 3.686 1.00 95.23 C
325
+ ATOM 325 CB SER A 43 5.435 -5.005 2.541 1.00 94.68 C
326
+ ATOM 326 N SER A 43 6.571 -3.074 3.549 1.00 95.21 N
327
+ ATOM 327 O SER A 43 6.550 -4.831 5.644 1.00 94.75 O
328
+ ATOM 328 OG SER A 43 6.607 -5.801 2.562 1.00 90.22 O
329
+ ATOM 329 C VAL A 44 3.414 -7.157 6.413 1.00 94.48 C
330
+ ATOM 330 CA VAL A 44 4.176 -5.857 6.658 1.00 94.87 C
331
+ ATOM 331 CB VAL A 44 3.439 -4.997 7.709 1.00 93.77 C
332
+ ATOM 332 CG1 VAL A 44 3.161 -5.810 8.972 1.00 84.75 C
333
+ ATOM 333 CG2 VAL A 44 4.255 -3.749 8.042 1.00 85.23 C
334
+ ATOM 334 N VAL A 44 4.343 -5.138 5.399 1.00 95.03 N
335
+ ATOM 335 O VAL A 44 2.399 -7.167 5.712 1.00 93.54 O
336
+ ATOM 336 C ASN A 45 3.417 -10.114 8.345 1.00 94.28 C
337
+ ATOM 337 CA ASN A 45 3.339 -9.508 6.946 1.00 94.29 C
338
+ ATOM 338 CB ASN A 45 3.974 -10.453 5.923 1.00 93.15 C
339
+ ATOM 339 CG ASN A 45 3.229 -11.767 5.802 1.00 85.60 C
340
+ ATOM 340 N ASN A 45 3.975 -8.195 6.894 1.00 94.33 N
341
+ ATOM 341 ND2 ASN A 45 3.726 -12.654 4.947 1.00 78.09 N
342
+ ATOM 342 O ASN A 45 4.486 -10.545 8.780 1.00 93.55 O
343
+ ATOM 343 OD1 ASN A 45 2.215 -11.985 6.471 1.00 78.12 O
344
+ ATOM 344 C GLY A 46 3.207 -9.609 11.275 1.00 94.38 C
345
+ ATOM 345 CA GLY A 46 2.316 -10.555 10.494 1.00 94.34 C
346
+ ATOM 346 N GLY A 46 2.210 -10.209 9.085 1.00 94.49 N
347
+ ATOM 347 O GLY A 46 2.977 -8.399 11.287 1.00 93.17 O
348
+ ATOM 348 C ASP A 47 6.369 -8.926 11.922 1.00 95.18 C
349
+ ATOM 349 CA ASP A 47 5.140 -9.331 12.734 1.00 95.00 C
350
+ ATOM 350 CB ASP A 47 5.569 -10.082 13.998 1.00 93.57 C
351
+ ATOM 351 CG ASP A 47 4.447 -10.229 15.010 1.00 84.85 C
352
+ ATOM 352 N ASP A 47 4.230 -10.148 11.937 1.00 94.71 N
353
+ ATOM 353 O ASP A 47 7.225 -8.185 12.410 1.00 94.67 O
354
+ ATOM 354 OD1 ASP A 47 3.457 -9.468 14.938 1.00 77.11 O
355
+ ATOM 355 OD2 ASP A 47 4.554 -11.112 15.888 1.00 82.48 O
356
+ ATOM 356 C VAL A 48 7.438 -7.907 9.021 1.00 95.93 C
357
+ ATOM 357 CA VAL A 48 7.637 -9.146 9.891 1.00 95.87 C
358
+ ATOM 358 CB VAL A 48 7.962 -10.371 9.007 1.00 95.31 C
359
+ ATOM 359 CG1 VAL A 48 9.185 -10.096 8.132 1.00 92.10 C
360
+ ATOM 360 CG2 VAL A 48 8.189 -11.608 9.873 1.00 91.72 C
361
+ ATOM 361 N VAL A 48 6.448 -9.373 10.706 1.00 95.81 N
362
+ ATOM 362 O VAL A 48 6.473 -7.825 8.257 1.00 95.65 O
363
+ ATOM 363 C ILE A 49 9.461 -5.909 7.323 1.00 95.96 C
364
+ ATOM 364 CA ILE A 49 8.328 -5.794 8.340 1.00 96.01 C
365
+ ATOM 365 CB ILE A 49 8.506 -4.522 9.200 1.00 95.45 C
366
+ ATOM 366 CD1 ILE A 49 7.683 -3.465 11.384 1.00 86.21 C
367
+ ATOM 367 CG1 ILE A 49 7.379 -4.415 10.234 1.00 91.97 C
368
+ ATOM 368 CG2 ILE A 49 8.558 -3.274 8.314 1.00 91.86 C
369
+ ATOM 369 N ILE A 49 8.282 -6.995 9.166 1.00 95.92 N
370
+ ATOM 370 O ILE A 49 10.556 -6.371 7.655 1.00 95.60 O
371
+ ATOM 371 C THR A 50 10.378 -4.182 4.442 1.00 96.20 C
372
+ ATOM 372 CA THR A 50 10.212 -5.581 5.028 1.00 96.25 C
373
+ ATOM 373 CB THR A 50 9.830 -6.568 3.908 1.00 95.65 C
374
+ ATOM 374 CG2 THR A 50 10.890 -6.595 2.812 1.00 90.31 C
375
+ ATOM 375 N THR A 50 9.218 -5.582 6.095 1.00 96.25 N
376
+ ATOM 376 O THR A 50 9.390 -3.497 4.170 1.00 95.89 O
377
+ ATOM 377 OG1 THR A 50 9.696 -7.882 4.462 1.00 87.88 O
378
+ ATOM 378 C ILE A 51 12.800 -2.782 2.450 1.00 95.71 C
379
+ ATOM 379 CA ILE A 51 11.915 -2.476 3.656 1.00 95.96 C
380
+ ATOM 380 CB ILE A 51 12.631 -1.493 4.610 1.00 95.64 C
381
+ ATOM 381 CD1 ILE A 51 12.392 -0.261 6.844 1.00 92.20 C
382
+ ATOM 382 CG1 ILE A 51 11.737 -1.169 5.812 1.00 94.60 C
383
+ ATOM 383 CG2 ILE A 51 13.034 -0.217 3.867 1.00 94.44 C
384
+ ATOM 384 N ILE A 51 11.562 -3.718 4.336 1.00 95.92 N
385
+ ATOM 385 O ILE A 51 13.877 -3.363 2.593 1.00 95.16 O
386
+ ATOM 386 C LYS A 52 13.404 -1.196 -0.530 1.00 95.41 C
387
+ ATOM 387 CA LYS A 52 13.029 -2.563 0.035 1.00 95.63 C
388
+ ATOM 388 CB LYS A 52 12.216 -3.350 -0.994 1.00 94.50 C
389
+ ATOM 389 CD LYS A 52 11.149 -5.528 -1.666 1.00 75.56 C
390
+ ATOM 390 CE LYS A 52 10.783 -6.939 -1.223 1.00 67.68 C
391
+ ATOM 391 CG LYS A 52 11.939 -4.791 -0.593 1.00 81.91 C
392
+ ATOM 392 N LYS A 52 12.286 -2.430 1.284 1.00 95.79 N
393
+ ATOM 393 NZ LYS A 52 9.935 -7.636 -2.236 1.00 60.84 N
394
+ ATOM 394 O LYS A 52 12.582 -0.278 -0.543 1.00 94.72 O
395
+ ATOM 395 C SER A 53 15.464 -0.301 -3.064 1.00 93.25 C
396
+ ATOM 396 CA SER A 53 15.075 0.097 -1.644 1.00 93.77 C
397
+ ATOM 397 CB SER A 53 16.262 0.768 -0.950 1.00 92.08 C
398
+ ATOM 398 N SER A 53 14.621 -1.059 -0.876 1.00 93.98 N
399
+ ATOM 399 O SER A 53 16.307 -1.179 -3.259 1.00 91.77 O
400
+ ATOM 400 OG SER A 53 16.646 1.945 -1.638 1.00 73.46 O
401
+ ATOM 401 C GLU A 54 15.612 1.240 -6.128 1.00 92.51 C
402
+ ATOM 402 CA GLU A 54 15.037 0.025 -5.406 1.00 93.27 C
403
+ ATOM 403 CB GLU A 54 13.743 -0.428 -6.086 1.00 91.96 C
404
+ ATOM 404 CD GLU A 54 11.867 -2.138 -6.182 1.00 84.18 C
405
+ ATOM 405 CG GLU A 54 13.182 -1.731 -5.538 1.00 85.99 C
406
+ ATOM 406 N GLU A 54 14.800 0.312 -3.994 1.00 93.46 N
407
+ ATOM 407 O GLU A 54 14.992 2.305 -6.151 1.00 91.10 O
408
+ ATOM 408 OE1 GLU A 54 11.219 -1.285 -6.830 1.00 81.92 O
409
+ ATOM 409 OE2 GLU A 54 11.480 -3.319 -6.037 1.00 82.35 O
410
+ ATOM 410 C SER A 55 18.256 1.596 -8.569 1.00 88.75 C
411
+ ATOM 411 CA SER A 55 17.385 2.136 -7.440 1.00 89.64 C
412
+ ATOM 412 CB SER A 55 18.225 3.008 -6.507 1.00 87.97 C
413
+ ATOM 413 N SER A 55 16.752 1.051 -6.696 1.00 90.11 N
414
+ ATOM 414 O SER A 55 18.425 0.383 -8.705 1.00 86.31 O
415
+ ATOM 415 OG SER A 55 19.488 2.410 -6.262 1.00 79.95 O
416
+ ATOM 416 C THR A 56 21.098 1.792 -9.862 1.00 84.16 C
417
+ ATOM 417 CA THR A 56 19.741 2.179 -10.440 1.00 85.08 C
418
+ ATOM 418 CB THR A 56 19.915 3.342 -11.434 1.00 82.70 C
419
+ ATOM 419 CG2 THR A 56 18.619 3.619 -12.189 1.00 73.00 C
420
+ ATOM 420 N THR A 56 18.806 2.528 -9.376 1.00 86.36 N
421
+ ATOM 421 O THR A 56 21.906 1.149 -10.537 1.00 80.75 O
422
+ ATOM 422 OG1 THR A 56 20.300 4.522 -10.718 1.00 72.06 O
423
+ ATOM 423 C PHE A 57 22.719 0.543 -7.443 1.00 82.10 C
424
+ ATOM 424 CA PHE A 57 22.712 1.956 -8.014 1.00 83.06 C
425
+ ATOM 425 CB PHE A 57 23.022 2.970 -6.908 1.00 81.36 C
426
+ ATOM 426 CD1 PHE A 57 25.497 2.563 -6.706 1.00 74.02 C
427
+ ATOM 427 CD2 PHE A 57 24.149 2.389 -4.739 1.00 74.76 C
428
+ ATOM 428 CE1 PHE A 57 26.632 2.251 -5.963 1.00 74.19 C
429
+ ATOM 429 CE2 PHE A 57 25.281 2.077 -3.989 1.00 71.07 C
430
+ ATOM 430 CG PHE A 57 24.248 2.633 -6.102 1.00 78.41 C
431
+ ATOM 431 CZ PHE A 57 26.520 2.007 -4.603 1.00 72.80 C
432
+ ATOM 432 N PHE A 57 21.428 2.255 -8.639 1.00 83.91 N
433
+ ATOM 433 O PHE A 57 23.496 -0.306 -7.885 1.00 77.98 O
434
+ ATOM 434 C LYS A 58 20.369 -1.217 -5.266 1.00 89.04 C
435
+ ATOM 435 CA LYS A 58 21.778 -0.998 -5.808 1.00 88.47 C
436
+ ATOM 436 CB LYS A 58 22.793 -1.042 -4.665 1.00 86.19 C
437
+ ATOM 437 CD LYS A 58 24.227 -2.503 -3.200 1.00 75.97 C
438
+ ATOM 438 CE LYS A 58 24.437 -3.904 -2.641 1.00 71.08 C
439
+ ATOM 439 CG LYS A 58 22.955 -2.418 -4.035 1.00 78.18 C
440
+ ATOM 440 N LYS A 58 21.873 0.269 -6.529 1.00 88.30 N
441
+ ATOM 441 NZ LYS A 58 25.774 -4.047 -1.993 1.00 65.65 N
442
+ ATOM 442 O LYS A 58 19.699 -0.265 -4.860 1.00 88.03 O
443
+ ATOM 443 C ASN A 59 19.077 -3.556 -3.280 1.00 91.38 C
444
+ ATOM 444 CA ASN A 59 18.761 -2.901 -4.622 1.00 91.79 C
445
+ ATOM 445 CB ASN A 59 17.944 -3.854 -5.497 1.00 89.77 C
446
+ ATOM 446 CG ASN A 59 17.442 -3.195 -6.767 1.00 82.60 C
447
+ ATOM 447 N ASN A 59 19.977 -2.485 -5.315 1.00 91.39 N
448
+ ATOM 448 ND2 ASN A 59 17.104 -4.006 -7.762 1.00 77.71 N
449
+ ATOM 449 O ASN A 59 19.956 -4.415 -3.195 1.00 90.01 O
450
+ ATOM 450 OD1 ASN A 59 17.360 -1.967 -6.852 1.00 77.88 O
451
+ ATOM 451 C THR A 60 17.236 -4.008 -0.332 1.00 93.71 C
452
+ ATOM 452 CA THR A 60 18.595 -3.637 -0.918 1.00 93.21 C
453
+ ATOM 453 CB THR A 60 19.324 -2.676 0.038 1.00 91.81 C
454
+ ATOM 454 CG2 THR A 60 20.672 -2.249 -0.533 1.00 83.97 C
455
+ ATOM 455 N THR A 60 18.443 -3.050 -2.244 1.00 92.80 N
456
+ ATOM 456 O THR A 60 16.210 -3.448 -0.724 1.00 93.34 O
457
+ ATOM 457 OG1 THR A 60 18.514 -1.512 0.246 1.00 82.99 O
458
+ ATOM 458 C GLU A 61 16.407 -5.995 2.596 1.00 94.87 C
459
+ ATOM 459 CA GLU A 61 16.065 -5.479 1.201 1.00 94.95 C
460
+ ATOM 460 CB GLU A 61 15.346 -6.567 0.399 1.00 93.91 C
461
+ ATOM 461 CD GLU A 61 13.281 -8.027 0.171 1.00 86.71 C
462
+ ATOM 462 CG GLU A 61 14.063 -7.064 1.049 1.00 89.19 C
463
+ ATOM 463 N GLU A 61 17.261 -5.029 0.497 1.00 94.69 N
464
+ ATOM 464 O GLU A 61 17.346 -6.776 2.762 1.00 94.39 O
465
+ ATOM 465 OE1 GLU A 61 13.443 -7.988 -1.069 1.00 85.66 O
466
+ ATOM 466 OE2 GLU A 61 12.496 -8.828 0.729 1.00 85.53 O
467
+ ATOM 467 C ILE A 62 14.400 -6.499 5.381 1.00 95.85 C
468
+ ATOM 468 CA ILE A 62 15.771 -6.055 4.875 1.00 95.80 C
469
+ ATOM 469 CB ILE A 62 16.393 -5.023 5.842 1.00 95.36 C
470
+ ATOM 470 CD1 ILE A 62 16.008 -2.721 6.901 1.00 89.38 C
471
+ ATOM 471 CG1 ILE A 62 15.551 -3.742 5.869 1.00 93.06 C
472
+ ATOM 472 CG2 ILE A 62 17.841 -4.718 5.450 1.00 92.86 C
473
+ ATOM 473 N ILE A 62 15.647 -5.514 3.525 1.00 95.68 N
474
+ ATOM 474 O ILE A 62 13.379 -5.905 5.026 1.00 95.54 O
475
+ ATOM 475 C SER A 63 13.517 -8.288 8.299 1.00 96.01 C
476
+ ATOM 476 CA SER A 63 13.221 -8.113 6.813 1.00 96.06 C
477
+ ATOM 477 CB SER A 63 12.754 -9.442 6.218 1.00 95.26 C
478
+ ATOM 478 N SER A 63 14.389 -7.614 6.096 1.00 96.00 N
479
+ ATOM 479 O SER A 63 14.550 -8.851 8.669 1.00 95.65 O
480
+ ATOM 480 OG SER A 63 12.388 -9.283 4.859 1.00 82.73 O
481
+ ATOM 481 C PHE A 64 11.650 -7.801 11.322 1.00 96.15 C
482
+ ATOM 482 CA PHE A 64 12.936 -7.766 10.503 1.00 96.26 C
483
+ ATOM 483 CB PHE A 64 13.745 -6.512 10.851 1.00 96.14 C
484
+ ATOM 484 CD1 PHE A 64 13.086 -4.667 9.273 1.00 94.85 C
485
+ ATOM 485 CD2 PHE A 64 12.300 -4.570 11.529 1.00 94.69 C
486
+ ATOM 486 CE1 PHE A 64 12.426 -3.474 8.987 1.00 93.84 C
487
+ ATOM 487 CE2 PHE A 64 11.637 -3.379 11.250 1.00 93.91 C
488
+ ATOM 488 CG PHE A 64 13.030 -5.224 10.545 1.00 95.78 C
489
+ ATOM 489 CZ PHE A 64 11.703 -2.832 9.979 1.00 93.49 C
490
+ ATOM 490 N PHE A 64 12.642 -7.808 9.076 1.00 96.15 N
491
+ ATOM 491 O PHE A 64 10.561 -7.584 10.787 1.00 95.75 O
492
+ ATOM 492 C ILE A 65 11.192 -6.818 14.512 1.00 96.71 C
493
+ ATOM 493 CA ILE A 65 10.770 -7.927 13.553 1.00 96.72 C
494
+ ATOM 494 CB ILE A 65 10.533 -9.243 14.326 1.00 96.23 C
495
+ ATOM 495 CD1 ILE A 65 9.934 -11.716 14.015 1.00 85.30 C
496
+ ATOM 496 CG1 ILE A 65 10.016 -10.334 13.381 1.00 92.09 C
497
+ ATOM 497 CG2 ILE A 65 9.560 -9.019 15.487 1.00 92.14 C
498
+ ATOM 498 N ILE A 65 11.782 -8.094 12.515 1.00 96.73 N
499
+ ATOM 499 O ILE A 65 12.333 -6.794 14.981 1.00 96.45 O
500
+ ATOM 500 C LEU A 66 11.268 -5.248 16.977 1.00 96.16 C
501
+ ATOM 501 CA LEU A 66 10.619 -4.789 15.676 1.00 96.30 C
502
+ ATOM 502 CB LEU A 66 9.361 -3.971 15.979 1.00 95.85 C
503
+ ATOM 503 CD1 LEU A 66 7.438 -2.558 15.208 1.00 90.97 C
504
+ ATOM 504 CD2 LEU A 66 9.760 -2.066 14.392 1.00 90.67 C
505
+ ATOM 505 CG LEU A 66 8.784 -3.159 14.818 1.00 94.31 C
506
+ ATOM 506 N LEU A 66 10.293 -5.930 14.827 1.00 96.25 N
507
+ ATOM 507 O LEU A 66 10.780 -6.177 17.625 1.00 95.73 O
508
+ ATOM 508 C GLY A 67 14.041 -6.032 18.548 1.00 95.99 C
509
+ ATOM 509 CA GLY A 67 13.067 -4.869 18.570 1.00 96.23 C
510
+ ATOM 510 N GLY A 67 12.416 -4.643 17.290 1.00 96.35 N
511
+ ATOM 511 O GLY A 67 14.758 -6.267 19.522 1.00 95.36 O
512
+ ATOM 512 C GLN A 68 16.125 -7.610 16.543 1.00 97.32 C
513
+ ATOM 513 CA GLN A 68 14.899 -7.939 17.389 1.00 97.27 C
514
+ ATOM 514 CB GLN A 68 14.157 -9.137 16.793 1.00 96.55 C
515
+ ATOM 515 CD GLN A 68 12.516 -11.018 17.216 1.00 74.83 C
516
+ ATOM 516 CG GLN A 68 13.039 -9.671 17.679 1.00 83.47 C
517
+ ATOM 517 N GLN A 68 14.009 -6.788 17.499 1.00 97.35 N
518
+ ATOM 518 NE2 GLN A 68 11.382 -11.435 17.768 1.00 65.18 N
519
+ ATOM 519 O GLN A 68 16.002 -7.018 15.468 1.00 97.10 O
520
+ ATOM 520 OE1 GLN A 68 13.126 -11.679 16.369 1.00 72.77 O
521
+ ATOM 521 C GLU A 69 18.542 -8.752 15.062 1.00 96.79 C
522
+ ATOM 522 CA GLU A 69 18.472 -7.843 16.286 1.00 96.83 C
523
+ ATOM 523 CB GLU A 69 19.679 -8.093 17.196 1.00 96.13 C
524
+ ATOM 524 CD GLU A 69 22.199 -7.960 17.482 1.00 84.75 C
525
+ ATOM 525 CG GLU A 69 21.015 -7.766 16.547 1.00 88.83 C
526
+ ATOM 526 N GLU A 69 17.226 -8.042 17.021 1.00 96.80 N
527
+ ATOM 527 O GLU A 69 18.068 -9.890 15.100 1.00 96.56 O
528
+ ATOM 528 OE1 GLU A 69 22.650 -6.971 18.104 1.00 83.33 O
529
+ ATOM 529 OE2 GLU A 69 22.681 -9.109 17.591 1.00 83.87 O
530
+ ATOM 530 C PHE A 70 20.572 -8.580 12.023 1.00 96.70 C
531
+ ATOM 531 CA PHE A 70 19.315 -9.017 12.766 1.00 96.79 C
532
+ ATOM 532 CB PHE A 70 18.091 -8.877 11.853 1.00 96.60 C
533
+ ATOM 533 CD1 PHE A 70 17.211 -6.542 12.176 1.00 94.93 C
534
+ ATOM 534 CD2 PHE A 70 18.274 -7.083 10.103 1.00 94.76 C
535
+ ATOM 535 CE1 PHE A 70 16.989 -5.241 11.728 1.00 93.90 C
536
+ ATOM 536 CE2 PHE A 70 18.057 -5.784 9.649 1.00 93.50 C
537
+ ATOM 537 CG PHE A 70 17.854 -7.472 11.368 1.00 96.04 C
538
+ ATOM 538 CZ PHE A 70 17.414 -4.866 10.463 1.00 93.03 C
539
+ ATOM 539 N PHE A 70 19.138 -8.238 13.985 1.00 96.72 N
540
+ ATOM 540 O PHE A 70 21.073 -7.474 12.236 1.00 96.39 O
541
+ ATOM 541 C ASP A 71 21.730 -8.416 9.073 1.00 95.81 C
542
+ ATOM 542 CA ASP A 71 22.199 -9.142 10.331 1.00 96.06 C
543
+ ATOM 543 CB ASP A 71 22.935 -10.429 9.951 1.00 95.34 C
544
+ ATOM 544 CG ASP A 71 23.608 -11.099 11.137 1.00 91.62 C
545
+ ATOM 545 N ASP A 71 21.075 -9.438 11.216 1.00 96.08 N
546
+ ATOM 546 O ASP A 71 20.734 -8.805 8.460 1.00 95.24 O
547
+ ATOM 547 OD1 ASP A 71 24.332 -10.416 11.893 1.00 87.15 O
548
+ ATOM 548 OD2 ASP A 71 23.416 -12.320 11.314 1.00 87.11 O
549
+ ATOM 549 C GLU A 72 23.451 -6.301 6.732 1.00 95.04 C
550
+ ATOM 550 CA GLU A 72 22.198 -6.594 7.551 1.00 95.52 C
551
+ ATOM 551 CB GLU A 72 21.523 -5.284 7.967 1.00 94.89 C
552
+ ATOM 552 CD GLU A 72 20.630 -3.019 7.242 1.00 88.99 C
553
+ ATOM 553 CG GLU A 72 21.262 -4.332 6.809 1.00 92.01 C
554
+ ATOM 554 N GLU A 72 22.510 -7.405 8.724 1.00 95.60 N
555
+ ATOM 555 O GLU A 72 24.528 -6.080 7.293 1.00 94.11 O
556
+ ATOM 556 OE1 GLU A 72 20.345 -2.853 8.450 1.00 87.77 O
557
+ ATOM 557 OE2 GLU A 72 20.417 -2.150 6.366 1.00 88.06 O
558
+ ATOM 558 C VAL A 73 23.825 -4.572 3.910 1.00 93.61 C
559
+ ATOM 559 CA VAL A 73 24.303 -5.888 4.520 1.00 93.85 C
560
+ ATOM 560 CB VAL A 73 24.617 -6.909 3.403 1.00 92.87 C
561
+ ATOM 561 CG1 VAL A 73 25.689 -6.365 2.460 1.00 89.08 C
562
+ ATOM 562 CG2 VAL A 73 25.059 -8.242 4.008 1.00 88.90 C
563
+ ATOM 563 N VAL A 73 23.296 -6.399 5.445 1.00 94.00 N
564
+ ATOM 564 O VAL A 73 22.769 -4.522 3.276 1.00 92.72 O
565
+ ATOM 565 C THR A 74 24.400 -1.975 2.218 1.00 91.32 C
566
+ ATOM 566 CA THR A 74 24.178 -2.169 3.716 1.00 92.14 C
567
+ ATOM 567 CB THR A 74 24.950 -1.088 4.495 1.00 91.47 C
568
+ ATOM 568 CG2 THR A 74 24.751 -1.246 5.998 1.00 89.03 C
569
+ ATOM 569 N THR A 74 24.580 -3.509 4.129 1.00 92.18 N
570
+ ATOM 570 O THR A 74 25.038 -2.806 1.567 1.00 89.88 O
571
+ ATOM 571 OG1 THR A 74 26.348 -1.197 4.195 1.00 90.30 O
572
+ ATOM 572 C ALA A 75 25.478 -0.537 -0.172 1.00 87.38 C
573
+ ATOM 573 CA ALA A 75 24.017 -0.607 0.263 1.00 88.36 C
574
+ ATOM 574 CB ALA A 75 23.303 0.702 -0.067 1.00 87.19 C
575
+ ATOM 575 N ALA A 75 23.907 -0.903 1.689 1.00 88.93 N
576
+ ATOM 576 O ALA A 75 25.806 -0.839 -1.323 1.00 84.90 O
577
+ ATOM 577 C ASP A 76 28.569 -1.411 0.798 1.00 88.20 C
578
+ ATOM 578 CA ASP A 76 27.835 -0.146 0.363 1.00 88.20 C
579
+ ATOM 579 CB ASP A 76 28.472 1.084 1.014 1.00 86.87 C
580
+ ATOM 580 CG ASP A 76 28.463 1.024 2.531 1.00 84.71 C
581
+ ATOM 581 N ASP A 76 26.415 -0.222 0.696 1.00 88.28 N
582
+ ATOM 582 O ASP A 76 29.797 -1.414 0.913 1.00 86.49 O
583
+ ATOM 583 OD1 ASP A 76 27.534 0.421 3.112 1.00 83.07 O
584
+ ATOM 584 OD2 ASP A 76 29.390 1.587 3.152 1.00 82.98 O
585
+ ATOM 585 C ASP A 77 28.983 -3.988 2.727 1.00 90.92 C
586
+ ATOM 586 CA ASP A 77 28.389 -3.798 1.333 1.00 90.81 C
587
+ ATOM 587 CB ASP A 77 29.426 -4.157 0.267 1.00 89.28 C
588
+ ATOM 588 CG ASP A 77 28.828 -4.282 -1.123 1.00 85.73 C
589
+ ATOM 589 N ASP A 77 27.915 -2.430 1.146 1.00 90.61 N
590
+ ATOM 590 O ASP A 77 29.682 -4.971 2.982 1.00 89.73 O
591
+ ATOM 591 OD1 ASP A 77 27.652 -4.686 -1.247 1.00 82.84 O
592
+ ATOM 592 OD2 ASP A 77 29.540 -3.979 -2.104 1.00 84.01 O
593
+ ATOM 593 C ARG A 78 28.148 -4.476 5.658 1.00 92.32 C
594
+ ATOM 594 CA ARG A 78 29.012 -3.395 5.018 1.00 92.00 C
595
+ ATOM 595 CB ARG A 78 28.952 -2.115 5.853 1.00 90.89 C
596
+ ATOM 596 CD ARG A 78 29.898 0.171 6.333 1.00 86.06 C
597
+ ATOM 597 CG ARG A 78 30.003 -1.083 5.475 1.00 87.39 C
598
+ ATOM 598 CZ ARG A 78 27.743 1.119 7.091 1.00 80.60 C
599
+ ATOM 599 N ARG A 78 28.592 -3.132 3.645 1.00 91.78 N
600
+ ATOM 600 NE ARG A 78 28.625 0.857 6.130 1.00 83.19 N
601
+ ATOM 601 NH1 ARG A 78 27.980 0.756 8.347 1.00 78.76 N
602
+ ATOM 602 NH2 ARG A 78 26.616 1.749 6.795 1.00 77.64 N
603
+ ATOM 603 O ARG A 78 26.942 -4.542 5.411 1.00 91.91 O
604
+ ATOM 604 C LYS A 79 27.835 -5.624 8.662 1.00 94.37 C
605
+ ATOM 605 CA LYS A 79 28.045 -6.221 7.273 1.00 94.51 C
606
+ ATOM 606 CB LYS A 79 28.781 -7.558 7.385 1.00 93.08 C
607
+ ATOM 607 CD LYS A 79 29.659 -9.620 6.238 1.00 80.62 C
608
+ ATOM 608 CE LYS A 79 29.845 -10.338 4.908 1.00 73.93 C
609
+ ATOM 609 CG LYS A 79 28.899 -8.311 6.067 1.00 84.81 C
610
+ ATOM 610 N LYS A 79 28.782 -5.302 6.412 1.00 94.44 N
611
+ ATOM 611 NZ LYS A 79 30.647 -11.588 5.060 1.00 66.63 N
612
+ ATOM 612 O LYS A 79 28.800 -5.323 9.367 1.00 93.62 O
613
+ ATOM 613 C VAL A 80 25.294 -5.544 11.103 1.00 95.67 C
614
+ ATOM 614 CA VAL A 80 26.301 -4.727 10.298 1.00 95.52 C
615
+ ATOM 615 CB VAL A 80 25.766 -3.295 10.071 1.00 94.57 C
616
+ ATOM 616 CG1 VAL A 80 26.678 -2.522 9.121 1.00 85.56 C
617
+ ATOM 617 CG2 VAL A 80 24.338 -3.339 9.530 1.00 86.69 C
618
+ ATOM 618 N VAL A 80 26.586 -5.399 9.035 1.00 95.32 N
619
+ ATOM 619 O VAL A 80 24.583 -6.386 10.549 1.00 95.37 O
620
+ ATOM 620 C LYS A 81 23.121 -4.611 13.452 1.00 96.53 C
621
+ ATOM 621 CA LYS A 81 24.148 -5.730 13.300 1.00 96.47 C
622
+ ATOM 622 CB LYS A 81 24.676 -6.148 14.673 1.00 95.70 C
623
+ ATOM 623 CD LYS A 81 24.785 -8.630 14.275 1.00 80.10 C
624
+ ATOM 624 CE LYS A 81 25.627 -9.889 14.444 1.00 72.04 C
625
+ ATOM 625 CG LYS A 81 25.570 -7.378 14.644 1.00 86.50 C
626
+ ATOM 626 N LYS A 81 25.248 -5.319 12.431 1.00 96.49 N
627
+ ATOM 627 NZ LYS A 81 24.867 -11.118 14.066 1.00 64.99 N
628
+ ATOM 628 O LYS A 81 23.473 -3.481 13.793 1.00 96.31 O
629
+ ATOM 629 C SER A 82 19.736 -4.275 14.098 1.00 96.68 C
630
+ ATOM 630 CA SER A 82 20.891 -3.958 13.154 1.00 96.71 C
631
+ ATOM 631 CB SER A 82 20.362 -3.773 11.732 1.00 96.28 C
632
+ ATOM 632 N SER A 82 21.907 -5.004 13.191 1.00 96.68 N
633
+ ATOM 633 O SER A 82 19.440 -5.445 14.352 1.00 96.43 O
634
+ ATOM 634 OG SER A 82 21.337 -3.155 10.909 1.00 89.17 O
635
+ ATOM 635 C THR A 83 16.972 -2.179 14.942 1.00 96.93 C
636
+ ATOM 636 CA THR A 83 17.880 -3.333 15.361 1.00 96.98 C
637
+ ATOM 637 CB THR A 83 18.102 -3.289 16.884 1.00 96.40 C
638
+ ATOM 638 CG2 THR A 83 16.786 -3.454 17.637 1.00 82.67 C
639
+ ATOM 639 N THR A 83 19.147 -3.282 14.639 1.00 97.05 N
640
+ ATOM 640 O THR A 83 17.428 -1.041 14.812 1.00 96.65 O
641
+ ATOM 641 OG1 THR A 83 18.992 -4.348 17.262 1.00 77.15 O
642
+ ATOM 642 C ILE A 84 13.640 -1.440 15.444 1.00 96.37 C
643
+ ATOM 643 CA ILE A 84 14.771 -1.420 14.419 1.00 96.61 C
644
+ ATOM 644 CB ILE A 84 14.205 -1.594 12.992 1.00 96.28 C
645
+ ATOM 645 CD1 ILE A 84 14.881 -1.813 10.530 1.00 90.70 C
646
+ ATOM 646 CG1 ILE A 84 15.340 -1.569 11.961 1.00 94.39 C
647
+ ATOM 647 CG2 ILE A 84 13.164 -0.513 12.688 1.00 94.34 C
648
+ ATOM 648 N ILE A 84 15.744 -2.459 14.738 1.00 96.64 N
649
+ ATOM 649 O ILE A 84 13.057 -2.493 15.714 1.00 95.88 O
650
+ ATOM 650 C THR A 85 11.267 0.918 16.527 1.00 96.17 C
651
+ ATOM 651 CA THR A 85 12.239 -0.165 16.987 1.00 96.34 C
652
+ ATOM 652 CB THR A 85 12.794 0.196 18.378 1.00 95.85 C
653
+ ATOM 653 CG2 THR A 85 13.705 -0.906 18.909 1.00 91.58 C
654
+ ATOM 654 N THR A 85 13.315 -0.341 16.018 1.00 96.42 N
655
+ ATOM 655 O THR A 85 11.579 1.693 15.621 1.00 95.74 O
656
+ ATOM 656 OG1 THR A 85 13.540 1.416 18.286 1.00 90.49 O
657
+ ATOM 657 C LEU A 86 9.023 2.744 18.155 1.00 94.70 C
658
+ ATOM 658 CA LEU A 86 9.151 1.905 16.889 1.00 95.32 C
659
+ ATOM 659 CB LEU A 86 7.788 1.319 16.511 1.00 94.59 C
660
+ ATOM 660 CD1 LEU A 86 7.048 3.087 14.893 1.00 87.55 C
661
+ ATOM 661 CD2 LEU A 86 5.347 1.619 16.010 1.00 86.71 C
662
+ ATOM 662 CG LEU A 86 6.689 2.325 16.165 1.00 92.12 C
663
+ ATOM 663 N LEU A 86 10.134 0.842 17.067 1.00 95.45 N
664
+ ATOM 664 O LEU A 86 8.563 2.252 19.188 1.00 93.58 O
665
+ ATOM 665 C ASP A 87 8.766 6.192 18.851 1.00 93.56 C
666
+ ATOM 666 CA ASP A 87 9.550 4.922 19.171 1.00 93.79 C
667
+ ATOM 667 CB ASP A 87 10.984 5.276 19.570 1.00 92.28 C
668
+ ATOM 668 CG ASP A 87 11.060 6.100 20.843 1.00 82.63 C
669
+ ATOM 669 N ASP A 87 9.547 4.003 18.037 1.00 94.11 N
670
+ ATOM 670 O ASP A 87 9.170 6.979 17.993 1.00 92.43 O
671
+ ATOM 671 OD1 ASP A 87 10.017 6.296 21.505 1.00 75.02 O
672
+ ATOM 672 OD2 ASP A 87 12.170 6.560 21.186 1.00 79.38 O
673
+ ATOM 673 C GLY A 88 6.376 7.702 17.889 1.00 91.57 C
674
+ ATOM 674 CA GLY A 88 6.770 7.521 19.343 1.00 92.13 C
675
+ ATOM 675 N GLY A 88 7.561 6.323 19.576 1.00 92.58 N
676
+ ATOM 676 O GLY A 88 6.369 8.823 17.376 1.00 89.65 O
677
+ ATOM 677 C GLY A 89 6.854 6.848 14.836 1.00 93.03 C
678
+ ATOM 678 CA GLY A 89 5.702 6.734 15.816 1.00 92.90 C
679
+ ATOM 679 N GLY A 89 6.136 6.672 17.203 1.00 92.72 N
680
+ ATOM 680 O GLY A 89 6.640 7.053 13.640 1.00 92.02 O
681
+ ATOM 681 C VAL A 90 9.971 5.501 14.411 1.00 95.67 C
682
+ ATOM 682 CA VAL A 90 9.281 6.862 14.450 1.00 95.50 C
683
+ ATOM 683 CB VAL A 90 10.255 7.939 14.979 1.00 94.95 C
684
+ ATOM 684 CG1 VAL A 90 11.514 8.001 14.117 1.00 92.94 C
685
+ ATOM 685 CG2 VAL A 90 9.568 9.303 15.026 1.00 92.77 C
686
+ ATOM 686 N VAL A 90 8.075 6.782 15.267 1.00 95.22 N
687
+ ATOM 687 O VAL A 90 10.192 4.881 15.454 1.00 95.50 O
688
+ ATOM 688 C LEU A 91 12.523 4.229 13.337 1.00 96.01 C
689
+ ATOM 689 CA LEU A 91 11.064 3.842 13.117 1.00 95.92 C
690
+ ATOM 690 CB LEU A 91 10.902 3.179 11.745 1.00 95.34 C
691
+ ATOM 691 CD1 LEU A 91 9.480 2.021 10.035 1.00 83.46 C
692
+ ATOM 692 CD2 LEU A 91 9.435 1.259 12.426 1.00 82.77 C
693
+ ATOM 693 CG LEU A 91 9.578 2.457 11.493 1.00 91.65 C
694
+ ATOM 694 N LEU A 91 10.194 5.008 13.226 1.00 95.78 N
695
+ ATOM 695 O LEU A 91 13.059 5.076 12.621 1.00 95.78 O
696
+ ATOM 696 C VAL A 92 15.354 2.710 14.374 1.00 96.46 C
697
+ ATOM 697 CA VAL A 92 14.495 3.931 14.697 1.00 96.51 C
698
+ ATOM 698 CB VAL A 92 14.654 4.315 16.185 1.00 96.13 C
699
+ ATOM 699 CG1 VAL A 92 16.115 4.622 16.511 1.00 94.40 C
700
+ ATOM 700 CG2 VAL A 92 13.765 5.509 16.526 1.00 94.31 C
701
+ ATOM 701 N VAL A 92 13.102 3.659 14.361 1.00 96.51 N
702
+ ATOM 702 O VAL A 92 15.234 1.669 15.024 1.00 96.21 O
703
+ ATOM 703 C HIS A 93 18.462 2.101 13.288 1.00 96.11 C
704
+ ATOM 704 CA HIS A 93 17.030 1.835 12.836 1.00 96.21 C
705
+ ATOM 705 CB HIS A 93 16.962 1.794 11.308 1.00 95.83 C
706
+ ATOM 706 CD2 HIS A 93 18.764 -0.071 11.255 1.00 88.08 C
707
+ ATOM 707 CE1 HIS A 93 18.784 -0.425 9.091 1.00 89.09 C
708
+ ATOM 708 CG HIS A 93 17.863 0.769 10.694 1.00 93.95 C
709
+ ATOM 709 N HIS A 93 16.115 2.843 13.360 1.00 96.12 N
710
+ ATOM 710 ND1 HIS A 93 17.898 0.525 9.339 1.00 86.96 N
711
+ ATOM 711 NE2 HIS A 93 19.323 -0.804 10.237 1.00 89.77 N
712
+ ATOM 712 O HIS A 93 19.094 3.056 12.833 1.00 95.70 O
713
+ ATOM 713 C VAL A 94 21.228 0.285 13.938 1.00 96.36 C
714
+ ATOM 714 CA VAL A 94 20.379 1.364 14.607 1.00 96.47 C
715
+ ATOM 715 CB VAL A 94 20.494 1.256 16.144 1.00 96.06 C
716
+ ATOM 716 CG1 VAL A 94 21.954 1.347 16.584 1.00 93.37 C
717
+ ATOM 717 CG2 VAL A 94 19.661 2.345 16.818 1.00 93.27 C
718
+ ATOM 718 N VAL A 94 18.994 1.247 14.164 1.00 96.50 N
719
+ ATOM 719 O VAL A 94 20.894 -0.901 13.995 1.00 96.04 O
720
+ ATOM 720 C GLN A 95 24.632 -0.109 13.446 1.00 95.80 C
721
+ ATOM 721 CA GLN A 95 23.299 -0.194 12.709 1.00 96.19 C
722
+ ATOM 722 CB GLN A 95 23.495 0.137 11.229 1.00 95.73 C
723
+ ATOM 723 CD GLN A 95 22.425 0.438 8.954 1.00 91.29 C
724
+ ATOM 724 CG GLN A 95 22.224 0.018 10.399 1.00 93.69 C
725
+ ATOM 725 N GLN A 95 22.310 0.695 13.307 1.00 96.17 N
726
+ ATOM 726 NE2 GLN A 95 21.709 -0.211 8.043 1.00 90.99 N
727
+ ATOM 727 O GLN A 95 25.149 0.985 13.681 1.00 95.11 O
728
+ ATOM 728 OE1 GLN A 95 23.216 1.341 8.660 1.00 90.07 O
729
+ ATOM 729 C LYS A 96 27.491 -2.188 13.717 1.00 95.79 C
730
+ ATOM 730 CA LYS A 96 26.485 -1.304 14.447 1.00 96.07 C
731
+ ATOM 731 CB LYS A 96 26.277 -1.814 15.874 1.00 95.44 C
732
+ ATOM 732 CD LYS A 96 25.190 -1.498 18.123 1.00 88.79 C
733
+ ATOM 733 CE LYS A 96 24.242 -0.645 18.954 1.00 83.23 C
734
+ ATOM 734 CG LYS A 96 25.374 -0.929 16.722 1.00 91.58 C
735
+ ATOM 735 N LYS A 96 25.213 -1.252 13.731 1.00 96.14 N
736
+ ATOM 736 NZ LYS A 96 23.995 -1.243 20.300 1.00 76.71 N
737
+ ATOM 737 O LYS A 96 27.155 -3.293 13.284 1.00 95.22 O
738
+ ATOM 738 C TRP A 97 31.092 -1.896 13.513 1.00 93.22 C
739
+ ATOM 739 CA TRP A 97 29.748 -2.393 12.990 1.00 94.67 C
740
+ ATOM 740 CB TRP A 97 29.718 -2.308 11.461 1.00 93.81 C
741
+ ATOM 741 CD1 TRP A 97 31.294 -0.576 10.408 1.00 84.41 C
742
+ ATOM 742 CD2 TRP A 97 29.233 0.188 10.837 1.00 85.16 C
743
+ ATOM 743 CE2 TRP A 97 29.993 1.233 10.266 1.00 86.93 C
744
+ ATOM 744 CE3 TRP A 97 27.899 0.434 11.192 1.00 83.51 C
745
+ ATOM 745 CG TRP A 97 30.084 -0.959 10.918 1.00 90.18 C
746
+ ATOM 746 CH2 TRP A 97 28.155 2.719 10.397 1.00 84.28 C
747
+ ATOM 747 CZ2 TRP A 97 29.462 2.506 10.041 1.00 85.58 C
748
+ ATOM 748 CZ3 TRP A 97 27.372 1.701 10.967 1.00 84.51 C
749
+ ATOM 749 N TRP A 97 28.650 -1.627 13.567 1.00 94.19 N
750
+ ATOM 750 NE1 TRP A 97 31.244 0.741 10.015 1.00 86.46 N
751
+ ATOM 751 O TRP A 97 31.304 -0.689 13.650 1.00 91.13 O
752
+ ATOM 752 C ASP A 98 33.496 -1.292 15.074 1.00 90.92 C
753
+ ATOM 753 CA ASP A 98 33.399 -2.440 14.071 1.00 91.06 C
754
+ ATOM 754 CB ASP A 98 34.119 -2.067 12.774 1.00 89.02 C
755
+ ATOM 755 CG ASP A 98 34.284 -3.245 11.829 1.00 81.41 C
756
+ ATOM 756 N ASP A 98 32.006 -2.785 13.803 1.00 91.64 N
757
+ ATOM 757 O ASP A 98 34.259 -0.345 14.869 1.00 88.70 O
758
+ ATOM 758 OD1 ASP A 98 34.200 -4.406 12.281 1.00 73.33 O
759
+ ATOM 759 OD2 ASP A 98 34.503 -3.008 10.621 1.00 77.01 O
760
+ ATOM 760 C GLY A 99 32.057 1.096 16.678 1.00 91.91 C
761
+ ATOM 761 CA GLY A 99 32.727 -0.204 17.081 1.00 91.77 C
762
+ ATOM 762 N GLY A 99 32.667 -1.225 16.046 1.00 91.85 N
763
+ ATOM 763 O GLY A 99 32.087 2.074 17.426 1.00 90.60 O
764
+ ATOM 764 C LYS A 100 29.284 2.119 14.922 1.00 93.86 C
765
+ ATOM 765 CA LYS A 100 30.788 2.374 14.921 1.00 93.60 C
766
+ ATOM 766 CB LYS A 100 31.263 2.711 13.507 1.00 92.38 C
767
+ ATOM 767 CD LYS A 100 33.153 3.387 11.987 1.00 83.21 C
768
+ ATOM 768 CE LYS A 100 34.643 3.680 11.888 1.00 79.19 C
769
+ ATOM 769 CG LYS A 100 32.734 3.091 13.421 1.00 86.50 C
770
+ ATOM 770 N LYS A 100 31.517 1.222 15.445 1.00 93.29 N
771
+ ATOM 771 NZ LYS A 100 35.069 3.919 10.477 1.00 74.03 N
772
+ ATOM 772 O LYS A 100 28.843 0.972 15.008 1.00 93.38 O
773
+ ATOM 773 C SER A 101 26.546 4.192 14.036 1.00 94.94 C
774
+ ATOM 774 CA SER A 101 27.150 3.024 14.808 1.00 94.99 C
775
+ ATOM 775 CB SER A 101 26.554 2.970 16.216 1.00 93.83 C
776
+ ATOM 776 N SER A 101 28.605 3.125 14.871 1.00 94.93 N
777
+ ATOM 777 O SER A 101 27.086 5.301 14.057 1.00 94.40 O
778
+ ATOM 778 OG SER A 101 26.709 4.216 16.875 1.00 80.95 O
779
+ ATOM 779 C THR A 102 23.251 4.702 13.072 1.00 95.32 C
780
+ ATOM 780 CA THR A 102 24.722 4.938 12.741 1.00 95.20 C
781
+ ATOM 781 CB THR A 102 24.904 4.994 11.213 1.00 93.87 C
782
+ ATOM 782 CG2 THR A 102 24.406 3.713 10.552 1.00 75.34 C
783
+ ATOM 783 N THR A 102 25.559 3.902 13.336 1.00 95.20 N
784
+ ATOM 784 O THR A 102 22.843 3.569 13.335 1.00 94.86 O
785
+ ATOM 785 OG1 THR A 102 24.165 6.106 10.690 1.00 74.38 O
786
+ ATOM 786 C THR A 103 20.271 6.260 12.172 1.00 95.99 C
787
+ ATOM 787 CA THR A 103 21.056 5.715 13.362 1.00 95.98 C
788
+ ATOM 788 CB THR A 103 20.689 6.509 14.629 1.00 95.27 C
789
+ ATOM 789 CG2 THR A 103 19.192 6.436 14.910 1.00 86.95 C
790
+ ATOM 790 N THR A 103 22.490 5.766 13.102 1.00 95.94 N
791
+ ATOM 791 O THR A 103 20.594 7.326 11.644 1.00 95.71 O
792
+ ATOM 792 OG1 THR A 103 21.400 5.967 15.748 1.00 82.32 O
793
+ ATOM 793 C ILE A 104 16.985 6.054 11.255 1.00 96.19 C
794
+ ATOM 794 CA ILE A 104 18.398 5.945 10.686 1.00 96.23 C
795
+ ATOM 795 CB ILE A 104 18.422 4.958 9.497 1.00 95.82 C
796
+ ATOM 796 CD1 ILE A 104 20.039 3.550 8.094 1.00 88.76 C
797
+ ATOM 797 CG1 ILE A 104 19.856 4.767 8.989 1.00 93.40 C
798
+ ATOM 798 CG2 ILE A 104 17.504 5.445 8.372 1.00 93.19 C
799
+ ATOM 799 N ILE A 104 19.324 5.537 11.736 1.00 96.16 N
800
+ ATOM 800 O ILE A 104 16.454 5.085 11.803 1.00 95.90 O
801
+ ATOM 801 C LYS A 105 14.108 7.693 10.479 1.00 96.11 C
802
+ ATOM 802 CA LYS A 105 15.059 7.457 11.648 1.00 96.24 C
803
+ ATOM 803 CB LYS A 105 15.033 8.658 12.596 1.00 95.72 C
804
+ ATOM 804 CD LYS A 105 15.814 9.704 14.748 1.00 87.35 C
805
+ ATOM 805 CE LYS A 105 16.753 9.572 15.939 1.00 80.93 C
806
+ ATOM 806 CG LYS A 105 15.856 8.467 13.860 1.00 91.69 C
807
+ ATOM 807 N LYS A 105 16.419 7.206 11.178 1.00 96.23 N
808
+ ATOM 808 NZ LYS A 105 16.753 10.803 16.784 1.00 71.14 N
809
+ ATOM 809 O LYS A 105 14.397 8.494 9.587 1.00 95.76 O
810
+ ATOM 810 C ARG A 106 10.682 7.740 10.193 1.00 95.55 C
811
+ ATOM 811 CA ARG A 106 11.950 7.213 9.529 1.00 95.89 C
812
+ ATOM 812 CB ARG A 106 11.649 5.907 8.791 1.00 95.42 C
813
+ ATOM 813 CD ARG A 106 12.535 3.988 7.420 1.00 91.72 C
814
+ ATOM 814 CG ARG A 106 12.821 5.374 7.982 1.00 93.78 C
815
+ ATOM 815 CZ ARG A 106 14.764 2.932 7.250 1.00 87.91 C
816
+ ATOM 816 N ARG A 106 13.012 7.016 10.511 1.00 95.90 N
817
+ ATOM 817 NE ARG A 106 13.679 3.457 6.686 1.00 90.19 N
818
+ ATOM 818 NH1 ARG A 106 14.873 2.858 8.571 1.00 80.18 N
819
+ ATOM 819 NH2 ARG A 106 15.747 2.477 6.488 1.00 79.67 N
820
+ ATOM 820 O ARG A 106 10.106 7.077 11.058 1.00 94.85 O
821
+ ATOM 821 C LYS A 107 8.134 9.887 9.192 1.00 94.88 C
822
+ ATOM 822 CA LYS A 107 9.119 9.538 10.304 1.00 95.15 C
823
+ ATOM 823 CB LYS A 107 9.516 10.803 11.066 1.00 93.99 C
824
+ ATOM 824 CD LYS A 107 8.808 12.760 12.482 1.00 78.61 C
825
+ ATOM 825 CE LYS A 107 7.645 13.463 13.168 1.00 70.53 C
826
+ ATOM 826 CG LYS A 107 8.350 11.512 11.740 1.00 84.17 C
827
+ ATOM 827 N LYS A 107 10.301 8.870 9.769 1.00 95.36 N
828
+ ATOM 828 NZ LYS A 107 8.068 14.745 13.805 1.00 62.90 N
829
+ ATOM 829 O LYS A 107 8.516 10.477 8.179 1.00 94.05 O
830
+ ATOM 830 C ARG A 108 5.348 11.266 8.948 1.00 92.84 C
831
+ ATOM 831 CA ARG A 108 5.919 9.913 8.545 1.00 93.47 C
832
+ ATOM 832 CB ARG A 108 4.801 8.871 8.474 1.00 91.64 C
833
+ ATOM 833 CD ARG A 108 2.615 8.157 7.446 1.00 79.78 C
834
+ ATOM 834 CG ARG A 108 3.772 9.144 7.388 1.00 82.21 C
835
+ ATOM 835 CZ ARG A 108 0.497 9.063 8.343 1.00 69.78 C
836
+ ATOM 836 N ARG A 108 6.959 9.485 9.475 1.00 93.93 N
837
+ ATOM 837 NE ARG A 108 1.680 8.483 8.519 1.00 74.65 N
838
+ ATOM 838 NH1 ARG A 108 0.078 9.394 7.126 1.00 62.63 N
839
+ ATOM 839 NH2 ARG A 108 -0.274 9.316 9.390 1.00 59.88 N
840
+ ATOM 840 O ARG A 108 4.950 11.462 10.099 1.00 91.30 O
841
+ ATOM 841 C GLU A 109 3.642 13.616 6.976 1.00 90.29 C
842
+ ATOM 842 CA GLU A 109 4.675 13.425 8.084 1.00 90.70 C
843
+ ATOM 843 CB GLU A 109 5.703 14.558 8.047 1.00 88.97 C
844
+ ATOM 844 CD GLU A 109 7.658 15.704 9.195 1.00 81.08 C
845
+ ATOM 845 CG GLU A 109 6.687 14.534 9.207 1.00 82.76 C
846
+ ATOM 846 N GLU A 109 5.336 12.128 7.971 1.00 91.18 N
847
+ ATOM 847 O GLU A 109 3.997 13.932 5.838 1.00 88.71 O
848
+ ATOM 848 OE1 GLU A 109 7.612 16.522 8.247 1.00 77.66 O
849
+ ATOM 849 OE2 GLU A 109 8.472 15.805 10.140 1.00 78.55 O
850
+ ATOM 850 C ASP A 110 1.683 12.498 5.115 1.00 87.52 C
851
+ ATOM 851 CA ASP A 110 1.377 13.464 6.257 1.00 86.54 C
852
+ ATOM 852 CB ASP A 110 1.187 14.881 5.712 1.00 84.67 C
853
+ ATOM 853 CG ASP A 110 0.720 15.866 6.769 1.00 79.65 C
854
+ ATOM 854 N ASP A 110 2.436 13.440 7.262 1.00 87.52 N
855
+ ATOM 855 O ASP A 110 1.767 11.286 5.325 1.00 84.85 O
856
+ ATOM 856 OD1 ASP A 110 -0.006 15.460 7.702 1.00 73.66 O
857
+ ATOM 857 OD2 ASP A 110 1.079 17.058 6.666 1.00 73.93 O
858
+ ATOM 858 C ASP A 111 3.637 12.068 2.388 1.00 89.52 C
859
+ ATOM 859 CA ASP A 111 2.147 12.161 2.706 1.00 89.04 C
860
+ ATOM 860 CB ASP A 111 1.385 12.714 1.501 1.00 86.10 C
861
+ ATOM 861 CG ASP A 111 -0.117 12.518 1.607 1.00 77.41 C
862
+ ATOM 862 N ASP A 111 1.912 12.991 3.885 1.00 89.08 N
863
+ ATOM 863 O ASP A 111 4.018 11.699 1.276 1.00 87.94 O
864
+ ATOM 864 OD1 ASP A 111 -0.563 11.628 2.364 1.00 70.53 O
865
+ ATOM 865 OD2 ASP A 111 -0.861 13.256 0.927 1.00 74.02 O
866
+ ATOM 866 C LYS A 112 6.537 11.395 4.256 1.00 94.03 C
867
+ ATOM 867 CA LYS A 112 5.891 12.344 3.251 1.00 93.85 C
868
+ ATOM 868 CB LYS A 112 6.492 13.743 3.389 1.00 92.73 C
869
+ ATOM 869 CD LYS A 112 6.696 16.084 2.486 1.00 83.03 C
870
+ ATOM 870 CE LYS A 112 6.183 17.085 1.461 1.00 77.02 C
871
+ ATOM 871 CG LYS A 112 6.046 14.718 2.309 1.00 86.19 C
872
+ ATOM 872 N LYS A 112 4.442 12.388 3.427 1.00 93.73 N
873
+ ATOM 873 NZ LYS A 112 6.805 18.432 1.641 1.00 69.86 N
874
+ ATOM 874 O LYS A 112 6.044 11.237 5.375 1.00 93.60 O
875
+ ATOM 875 C LEU A 113 9.757 10.651 4.710 1.00 95.35 C
876
+ ATOM 876 CA LEU A 113 8.401 9.965 4.580 1.00 95.32 C
877
+ ATOM 877 CB LEU A 113 8.582 8.553 4.016 1.00 94.78 C
878
+ ATOM 878 CD1 LEU A 113 8.754 7.276 6.167 1.00 87.88 C
879
+ ATOM 879 CD2 LEU A 113 9.727 6.321 4.061 1.00 87.49 C
880
+ ATOM 880 CG LEU A 113 9.442 7.597 4.844 1.00 92.79 C
881
+ ATOM 881 N LEU A 113 7.504 10.743 3.734 1.00 95.16 N
882
+ ATOM 882 O LEU A 113 10.459 10.842 3.714 1.00 95.01 O
883
+ ATOM 883 C VAL A 114 12.280 10.803 6.879 1.00 95.62 C
884
+ ATOM 884 CA VAL A 114 11.294 11.781 6.244 1.00 95.55 C
885
+ ATOM 885 CB VAL A 114 11.091 13.007 7.163 1.00 95.03 C
886
+ ATOM 886 CG1 VAL A 114 12.422 13.707 7.429 1.00 92.45 C
887
+ ATOM 887 CG2 VAL A 114 10.087 13.976 6.544 1.00 92.34 C
888
+ ATOM 888 N VAL A 114 10.032 11.101 5.971 1.00 95.44 N
889
+ ATOM 889 O VAL A 114 11.998 10.220 7.928 1.00 95.39 O
890
+ ATOM 890 C VAL A 115 15.664 10.537 7.097 1.00 95.83 C
891
+ ATOM 891 CA VAL A 115 14.436 9.741 6.662 1.00 95.92 C
892
+ ATOM 892 CB VAL A 115 14.820 8.727 5.562 1.00 95.49 C
893
+ ATOM 893 CG1 VAL A 115 15.913 7.780 6.059 1.00 93.27 C
894
+ ATOM 894 CG2 VAL A 115 13.592 7.939 5.109 1.00 93.21 C
895
+ ATOM 895 N VAL A 115 13.392 10.654 6.207 1.00 95.82 N
896
+ ATOM 896 O VAL A 115 16.244 11.280 6.303 1.00 95.49 O
897
+ ATOM 897 C GLU A 116 18.285 10.035 9.196 1.00 96.02 C
898
+ ATOM 898 CA GLU A 116 17.211 11.074 8.883 1.00 96.09 C
899
+ ATOM 899 CB GLU A 116 16.872 11.876 10.142 1.00 95.34 C
900
+ ATOM 900 CD GLU A 116 15.648 13.865 11.140 1.00 78.78 C
901
+ ATOM 901 CG GLU A 116 15.938 13.051 9.891 1.00 85.89 C
902
+ ATOM 902 N GLU A 116 16.012 10.446 8.337 1.00 96.11 N
903
+ ATOM 903 O GLU A 116 18.044 9.096 9.957 1.00 95.65 O
904
+ ATOM 904 OE1 GLU A 116 15.810 13.334 12.263 1.00 74.61 O
905
+ ATOM 905 OE2 GLU A 116 15.254 15.045 10.997 1.00 74.35 O
906
+ ATOM 906 C CYS A 117 21.657 10.176 9.757 1.00 95.47 C
907
+ ATOM 907 CA CYS A 117 20.615 9.408 8.951 1.00 95.76 C
908
+ ATOM 908 CB CYS A 117 21.237 8.900 7.650 1.00 95.05 C
909
+ ATOM 909 N CYS A 117 19.453 10.243 8.670 1.00 95.71 N
910
+ ATOM 910 O CYS A 117 22.086 11.258 9.354 1.00 94.80 O
911
+ ATOM 911 SG CYS A 117 20.059 8.083 6.552 1.00 86.94 S
912
+ ATOM 912 C VAL A 118 24.177 9.446 12.084 1.00 95.33 C
913
+ ATOM 913 CA VAL A 118 22.955 10.305 11.764 1.00 95.54 C
914
+ ATOM 914 CB VAL A 118 22.231 10.708 13.068 1.00 94.84 C
915
+ ATOM 915 CG1 VAL A 118 23.166 11.497 13.983 1.00 89.00 C
916
+ ATOM 916 CG2 VAL A 118 20.976 11.519 12.752 1.00 89.14 C
917
+ ATOM 917 N VAL A 118 22.067 9.583 10.858 1.00 95.56 N
918
+ ATOM 918 O VAL A 118 24.041 8.285 12.479 1.00 94.78 O
919
+ ATOM 919 C MET A 119 27.526 10.517 12.882 1.00 94.56 C
920
+ ATOM 920 CA MET A 119 26.564 9.439 12.393 1.00 95.04 C
921
+ ATOM 921 CB MET A 119 27.205 8.644 11.255 1.00 94.00 C
922
+ ATOM 922 CE MET A 119 30.486 6.020 11.198 1.00 76.98 C
923
+ ATOM 923 CG MET A 119 28.472 7.908 11.658 1.00 86.77 C
924
+ ATOM 924 N MET A 119 25.299 10.028 11.963 1.00 95.10 N
925
+ ATOM 925 O MET A 119 27.881 11.426 12.129 1.00 93.36 O
926
+ ATOM 926 SD MET A 119 29.080 6.783 10.342 1.00 80.25 S
927
+ ATOM 927 C LYS A 120 28.627 12.703 14.506 1.00 92.68 C
928
+ ATOM 928 CA LYS A 120 28.986 11.243 14.769 1.00 93.48 C
929
+ ATOM 929 CB LYS A 120 30.382 10.939 14.222 1.00 91.75 C
930
+ ATOM 930 CD LYS A 120 32.382 9.412 14.213 1.00 77.44 C
931
+ ATOM 931 CE LYS A 120 32.973 8.113 14.744 1.00 72.77 C
932
+ ATOM 932 CG LYS A 120 30.933 9.587 14.649 1.00 83.47 C
933
+ ATOM 933 N LYS A 120 27.998 10.344 14.178 1.00 94.01 N
934
+ ATOM 934 NZ LYS A 120 34.388 7.926 14.299 1.00 65.54 N
935
+ ATOM 935 O LYS A 120 29.472 13.485 14.065 1.00 89.93 O
936
+ ATOM 936 C GLY A 121 26.587 14.939 13.130 1.00 91.89 C
937
+ ATOM 937 CA GLY A 121 26.900 14.467 14.537 1.00 91.66 C
938
+ ATOM 938 N GLY A 121 27.342 13.083 14.591 1.00 91.93 N
939
+ ATOM 939 O GLY A 121 26.101 16.056 12.938 1.00 90.69 O
940
+ ATOM 940 C VAL A 122 25.255 13.859 10.448 1.00 95.33 C
941
+ ATOM 941 CA VAL A 122 26.647 14.421 10.729 1.00 95.36 C
942
+ ATOM 942 CB VAL A 122 27.665 13.853 9.714 1.00 94.75 C
943
+ ATOM 943 CG1 VAL A 122 27.232 14.164 8.283 1.00 91.12 C
944
+ ATOM 944 CG2 VAL A 122 29.059 14.415 9.988 1.00 90.92 C
945
+ ATOM 945 N VAL A 122 27.034 14.120 12.102 1.00 95.22 N
946
+ ATOM 946 O VAL A 122 25.008 12.667 10.650 1.00 94.91 O
947
+ ATOM 947 C THR A 123 22.629 14.544 8.266 1.00 95.56 C
948
+ ATOM 948 CA THR A 123 22.966 14.325 9.739 1.00 95.65 C
949
+ ATOM 949 CB THR A 123 21.975 15.113 10.617 1.00 94.93 C
950
+ ATOM 950 CG2 THR A 123 20.535 14.718 10.310 1.00 88.24 C
951
+ ATOM 951 N THR A 123 24.343 14.714 10.017 1.00 95.57 N
952
+ ATOM 952 O THR A 123 22.910 15.609 7.712 1.00 95.13 O
953
+ ATOM 953 OG1 THR A 123 22.250 14.843 11.997 1.00 85.76 O
954
+ ATOM 954 C SER A 124 19.987 13.469 6.450 1.00 95.80 C
955
+ ATOM 955 CA SER A 124 21.502 13.631 6.383 1.00 95.81 C
956
+ ATOM 956 CB SER A 124 22.094 12.581 5.442 1.00 95.18 C
957
+ ATOM 957 N SER A 124 22.103 13.529 7.708 1.00 95.80 N
958
+ ATOM 958 O SER A 124 19.474 12.714 7.279 1.00 95.45 O
959
+ ATOM 959 OG SER A 124 21.154 11.553 5.181 1.00 77.65 O
960
+ ATOM 960 C THR A 125 17.401 13.849 4.133 1.00 95.70 C
961
+ ATOM 961 CA THR A 125 17.852 14.139 5.561 1.00 95.83 C
962
+ ATOM 962 CB THR A 125 17.188 15.436 6.058 1.00 95.17 C
963
+ ATOM 963 CG2 THR A 125 15.667 15.320 6.032 1.00 86.61 C
964
+ ATOM 964 N THR A 125 19.306 14.227 5.636 1.00 95.81 N
965
+ ATOM 965 O THR A 125 17.793 14.552 3.197 1.00 95.27 O
966
+ ATOM 966 OG1 THR A 125 17.613 15.698 7.402 1.00 81.11 O
967
+ ATOM 967 C ARG A 126 14.484 12.471 2.860 1.00 95.12 C
968
+ ATOM 968 CA ARG A 126 16.002 12.497 2.721 1.00 95.16 C
969
+ ATOM 969 CB ARG A 126 16.505 11.144 2.211 1.00 94.50 C
970
+ ATOM 970 CD ARG A 126 18.444 9.744 1.423 1.00 88.60 C
971
+ ATOM 971 CG ARG A 126 17.998 11.109 1.928 1.00 91.22 C
972
+ ATOM 972 CZ ARG A 126 18.305 8.445 -0.676 1.00 81.39 C
973
+ ATOM 973 N ARG A 126 16.639 12.836 3.990 1.00 95.10 N
974
+ ATOM 974 NE ARG A 126 18.193 9.589 -0.007 1.00 85.49 N
975
+ ATOM 975 NH1 ARG A 126 18.666 7.329 -0.055 1.00 72.25 N
976
+ ATOM 976 NH2 ARG A 126 18.052 8.417 -1.977 1.00 70.33 N
977
+ ATOM 977 O ARG A 126 13.954 11.956 3.846 1.00 94.72 O
978
+ ATOM 978 C VAL A 127 11.796 12.302 0.760 1.00 95.10 C
979
+ ATOM 979 CA VAL A 127 12.375 13.089 1.933 1.00 95.15 C
980
+ ATOM 980 CB VAL A 127 11.870 14.549 1.897 1.00 94.59 C
981
+ ATOM 981 CG1 VAL A 127 10.343 14.593 1.907 1.00 92.25 C
982
+ ATOM 982 CG2 VAL A 127 12.440 15.339 3.073 1.00 92.07 C
983
+ ATOM 983 N VAL A 127 13.833 13.024 1.900 1.00 95.07 N
984
+ ATOM 984 O VAL A 127 12.215 12.486 -0.386 1.00 94.70 O
985
+ ATOM 985 C TYR A 128 8.683 11.053 0.066 1.00 94.71 C
986
+ ATOM 986 CA TYR A 128 10.147 10.629 0.115 1.00 95.11 C
987
+ ATOM 987 CB TYR A 128 10.247 9.134 0.432 1.00 94.80 C
988
+ ATOM 988 CD1 TYR A 128 12.109 7.769 -0.592 1.00 92.21 C
989
+ ATOM 989 CD2 TYR A 128 12.551 8.942 1.442 1.00 91.71 C
990
+ ATOM 990 CE1 TYR A 128 13.411 7.279 -0.599 1.00 91.68 C
991
+ ATOM 991 CE2 TYR A 128 13.854 8.458 1.445 1.00 91.59 C
992
+ ATOM 992 CG TYR A 128 11.661 8.607 0.428 1.00 94.06 C
993
+ ATOM 993 CZ TYR A 128 14.275 7.628 0.422 1.00 90.43 C
994
+ ATOM 994 N TYR A 128 10.884 11.413 1.100 1.00 95.06 N
995
+ ATOM 995 O TYR A 128 8.134 11.524 1.064 1.00 94.00 O
996
+ ATOM 996 OH TYR A 128 15.565 7.146 0.420 1.00 87.78 O
997
+ ATOM 997 C GLU A 129 5.989 9.755 -1.726 1.00 94.10 C
998
+ ATOM 998 CA GLU A 129 6.649 11.050 -1.260 1.00 94.32 C
999
+ ATOM 999 CB GLU A 129 6.367 12.173 -2.259 1.00 93.08 C
1000
+ ATOM 1000 CD GLU A 129 6.447 14.665 -2.747 1.00 79.98 C
1001
+ ATOM 1001 CG GLU A 129 6.668 13.565 -1.721 1.00 84.40 C
1002
+ ATOM 1002 N GLU A 129 8.086 10.874 -1.077 1.00 94.45 N
1003
+ ATOM 1003 O GLU A 129 6.634 8.917 -2.360 1.00 93.30 O
1004
+ ATOM 1004 OE1 GLU A 129 6.118 14.351 -3.913 1.00 74.82 O
1005
+ ATOM 1005 OE2 GLU A 129 6.605 15.852 -2.381 1.00 75.06 O
1006
+ ATOM 1006 C ARG A 130 4.000 8.380 -3.408 1.00 91.67 C
1007
+ ATOM 1007 CA ARG A 130 4.014 8.444 -1.884 1.00 91.96 C
1008
+ ATOM 1008 CB ARG A 130 2.581 8.439 -1.348 1.00 90.23 C
1009
+ ATOM 1009 CD ARG A 130 1.039 7.860 0.558 1.00 81.07 C
1010
+ ATOM 1010 CG ARG A 130 2.479 8.110 0.133 1.00 82.87 C
1011
+ ATOM 1011 CZ ARG A 130 1.153 6.591 2.677 1.00 71.32 C
1012
+ ATOM 1012 N ARG A 130 4.733 9.625 -1.416 1.00 92.32 N
1013
+ ATOM 1013 NE ARG A 130 0.921 7.716 2.007 1.00 76.30 N
1014
+ ATOM 1014 NH1 ARG A 130 1.521 5.485 2.040 1.00 64.87 N
1015
+ ATOM 1015 NH2 ARG A 130 1.015 6.571 3.995 1.00 62.84 N
1016
+ ATOM 1016 O ARG A 130 3.821 9.401 -4.076 1.00 90.45 O
1017
+ ATOM 1017 C ALA A 131 2.808 7.076 -5.921 1.00 85.96 C
1018
+ ATOM 1018 CA ALA A 131 4.235 7.021 -5.383 1.00 88.12 C
1019
+ ATOM 1019 CB ALA A 131 4.885 5.688 -5.747 1.00 86.49 C
1020
+ ATOM 1020 N ALA A 131 4.258 7.220 -3.937 1.00 89.53 N
1021
+ ATOM 1021 O ALA A 131 1.864 6.670 -5.239 1.00 81.34 O
1022
+ TER 1022 ALA A 131
1023
+ END
1tou/1tou_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1uxa/1uxa_ligand.mol2 ADDED
@@ -0,0 +1,137 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:51 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1uxa_ligand
7
+ 60 61 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 45.6100 53.3010 66.3770 C.2 1 SIA 0.1041
14
+ 2 C2 46.5790 52.9010 65.2170 C.3 1 SIA 0.2208
15
+ 3 C3 46.6810 51.3810 65.1080 C.3 1 SIA 0.0353
16
+ 4 C4 45.4200 50.7190 64.5000 C.3 1 SIA 0.0850
17
+ 5 C5 45.0050 51.4340 63.1900 C.3 1 SIA 0.0964
18
+ 6 C6 44.8610 52.9260 63.5110 C.3 1 SIA 0.1143
19
+ 7 C7 44.4710 53.7230 62.2760 C.3 1 SIA 0.1114
20
+ 8 C8 44.4580 55.2140 62.6210 C.3 1 SIA 0.1065
21
+ 9 C9 43.7460 55.9860 61.5300 C.3 1 SIA 0.0727
22
+ 10 C10 43.5570 50.1530 61.6940 C.2 1 SIA 0.1733
23
+ 11 C11 42.0640 49.8570 61.3800 C.3 1 SIA 0.0257
24
+ 12 N5 43.7200 50.8590 62.7980 N.am 1 SIA -0.2790
25
+ 13 O1A 45.6500 52.6590 67.4510 O.co2 1 SIA -0.5426
26
+ 14 O1B 44.8290 54.2710 66.2550 O.co2 1 SIA -0.5426
27
+ 15 O4 45.6910 49.3630 64.2410 O.3 1 SIA -0.3893
28
+ 16 O6 46.1270 53.4530 63.9800 O.3 1 SIA -0.3384
29
+ 17 O7 45.4470 53.4930 61.2680 O.3 1 SIA -0.3865
30
+ 18 O8 43.8060 55.4410 63.8610 O.3 1 SIA -0.3869
31
+ 19 O9 44.0250 57.3710 61.6750 O.3 1 SIA -0.3924
32
+ 20 O10 44.4740 49.8260 60.8760 O.2 1 SIA -0.3974
33
+ 21 C1 49.3320 56.8000 64.7540 C.3 1 GAL 0.1854
34
+ 22 C2 49.1250 55.3100 64.5780 C.3 1 GAL 0.1342
35
+ 23 C3 47.9640 54.8520 65.4830 C.3 1 GAL 0.1197
36
+ 24 C4 48.2180 55.2650 66.9130 C.3 1 GAL 0.1121
37
+ 25 C5 48.5120 56.7700 66.9720 C.3 1 GAL 0.1130
38
+ 26 C6 48.8200 57.3100 68.3460 C.3 1 GAL 0.0730
39
+ 27 O1 50.3790 57.2390 63.9550 O.3 1 GAL -0.3649
40
+ 28 O2 48.8370 55.0500 63.2260 O.3 1 GAL -0.3841
41
+ 29 O3 47.8560 53.4160 65.4430 O.3 1 GAL -0.3380
42
+ 30 O4 49.3370 54.5210 67.3700 O.3 1 GAL -0.3865
43
+ 31 O5 49.6360 57.0740 66.1250 O.3 1 GAL -0.3407
44
+ 32 O6 48.8390 58.7300 68.3220 O.3 1 GAL -0.3924
45
+ 33 H1 46.8385 50.9695 66.1159 H 1 SIA 0.0336
46
+ 34 H2 47.5442 51.1347 64.4723 H 1 SIA 0.0336
47
+ 35 H3 44.5933 50.7909 65.2221 H 1 SIA 0.0618
48
+ 36 H4 45.7534 51.2832 62.3981 H 1 SIA 0.0608
49
+ 37 H5 44.0930 53.0529 64.2882 H 1 SIA 0.0646
50
+ 38 H6 43.4779 53.4098 61.9215 H 1 SIA 0.0647
51
+ 39 H7 45.4963 55.5698 62.6947 H 1 SIA 0.0643
52
+ 40 H8 42.6616 55.8195 61.6101 H 1 SIA 0.0584
53
+ 41 H9 44.0983 55.6415 60.5465 H 1 SIA 0.0584
54
+ 42 H10 41.9939 49.2687 60.4532 H 1 SIA 0.0467
55
+ 43 H11 41.5207 50.8052 61.2543 H 1 SIA 0.0467
56
+ 44 H12 41.6206 49.2875 62.2101 H 1 SIA 0.0467
57
+ 45 H13 42.9292 51.0067 63.3920 H 1 SIA 0.1856
58
+ 46 H14 44.9124 48.9471 63.8897 H 1 SIA 0.2099
59
+ 47 H15 46.3011 53.7565 61.5898 H 1 SIA 0.2100
60
+ 48 H16 44.2525 54.9568 64.5456 H 1 SIA 0.2100
61
+ 49 H17 43.7205 57.6670 62.5249 H 1 SIA 0.2095
62
+ 50 H18 48.4114 57.3306 64.4694 H 1 SIA 0.0935
63
+ 51 H19 50.0413 54.7729 64.8643 H 1 SIA 0.0671
64
+ 52 H20 47.0263 55.3052 65.1290 H 1 SIA 0.0650
65
+ 53 H21 47.3385 55.0393 67.5339 H 1 SIA 0.0647
66
+ 54 H22 47.6237 57.2964 66.5928 H 1 SIA 0.0647
67
+ 55 H23 49.8034 56.9389 68.6702 H 1 SIA 0.0584
68
+ 56 H24 48.0484 56.9689 69.0519 H 1 SIA 0.0584
69
+ 57 H25 50.1784 57.0577 63.0442 H 1 SIA 0.2126
70
+ 58 H26 48.7037 54.1172 63.1055 H 1 SIA 0.2101
71
+ 59 H27 49.5314 54.7629 68.2680 H 1 SIA 0.2100
72
+ 60 H28 49.5061 59.0264 67.7141 H 1 SIA 0.2095
73
+ @<TRIPOS>BOND
74
+ 1 2 1 1
75
+ 2 1 13 ar
76
+ 3 1 14 ar
77
+ 4 2 3 1
78
+ 5 2 16 1
79
+ 6 29 2 1
80
+ 7 3 4 1
81
+ 8 4 5 1
82
+ 9 4 15 1
83
+ 10 6 5 1
84
+ 11 5 12 1
85
+ 12 6 7 1
86
+ 13 16 6 1
87
+ 14 7 8 1
88
+ 15 7 17 1
89
+ 16 8 9 1
90
+ 17 8 18 1
91
+ 18 9 19 1
92
+ 19 10 11 1
93
+ 20 12 10 am
94
+ 21 10 20 2
95
+ 22 22 21 1
96
+ 23 21 27 1
97
+ 24 21 31 1
98
+ 25 23 22 1
99
+ 26 22 28 1
100
+ 27 23 24 1
101
+ 28 23 29 1
102
+ 29 24 25 1
103
+ 30 24 30 1
104
+ 31 25 26 1
105
+ 32 25 31 1
106
+ 33 26 32 1
107
+ 34 3 33 1
108
+ 35 3 34 1
109
+ 36 4 35 1
110
+ 37 5 36 1
111
+ 38 6 37 1
112
+ 39 7 38 1
113
+ 40 8 39 1
114
+ 41 9 40 1
115
+ 42 9 41 1
116
+ 43 11 42 1
117
+ 44 11 43 1
118
+ 45 11 44 1
119
+ 46 12 45 1
120
+ 47 15 46 1
121
+ 48 17 47 1
122
+ 49 18 48 1
123
+ 50 19 49 1
124
+ 51 21 50 1
125
+ 52 22 51 1
126
+ 53 23 52 1
127
+ 54 24 53 1
128
+ 55 25 54 1
129
+ 56 26 55 1
130
+ 57 26 56 1
131
+ 58 27 57 1
132
+ 59 28 58 1
133
+ 60 30 59 1
134
+ 61 32 60 1
135
+ @<TRIPOS>SUBSTRUCTURE
136
+ 1 SIA 1
137
+
1uxa/1uxa_ligand.sdf ADDED
@@ -0,0 +1,129 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1uxa_ligand
2
+ -I-interpret-
3
+
4
+ 61 62 0 0 0 0 0 0 0 0999 V2000
5
+ 45.6100 53.3010 66.3770 C 0 0 0 0 0
6
+ 46.5790 52.9010 65.2170 C 0 0 0 0 0
7
+ 46.6810 51.3810 65.1080 C 0 0 0 0 0
8
+ 45.4200 50.7190 64.5000 C 0 0 0 0 0
9
+ 45.0050 51.4340 63.1900 C 0 0 0 0 0
10
+ 44.8610 52.9260 63.5110 C 0 0 0 0 0
11
+ 44.4710 53.7230 62.2760 C 0 0 0 0 0
12
+ 44.4580 55.2140 62.6210 C 0 0 0 0 0
13
+ 43.7460 55.9860 61.5300 C 0 0 0 0 0
14
+ 43.5570 50.1530 61.6940 C 0 0 0 0 0
15
+ 42.0640 49.8570 61.3800 C 0 0 0 0 0
16
+ 43.7200 50.8590 62.7980 N 0 0 0 0 0
17
+ 45.6500 52.6590 67.4510 O 0 0 0 0 0
18
+ 44.8290 54.2710 66.2550 O 0 0 0 0 0
19
+ 45.6910 49.3630 64.2410 O 0 0 0 0 0
20
+ 46.1270 53.4530 63.9800 O 0 0 0 0 0
21
+ 45.4470 53.4930 61.2680 O 0 0 0 0 0
22
+ 43.8060 55.4410 63.8610 O 0 0 0 0 0
23
+ 44.0250 57.3710 61.6750 O 0 0 0 0 0
24
+ 44.4740 49.8260 60.8760 O 0 0 0 0 0
25
+ 49.3320 56.8000 64.7540 C 0 0 0 0 0
26
+ 49.1250 55.3100 64.5780 C 0 0 0 0 0
27
+ 47.9640 54.8520 65.4830 C 0 0 0 0 0
28
+ 48.2180 55.2650 66.9130 C 0 0 0 0 0
29
+ 48.5120 56.7700 66.9720 C 0 0 0 0 0
30
+ 48.8200 57.3100 68.3460 C 0 0 0 0 0
31
+ 50.3790 57.2390 63.9550 O 0 0 0 0 0
32
+ 48.8370 55.0500 63.2260 O 0 0 0 0 0
33
+ 47.8560 53.4160 65.4430 O 0 0 0 0 0
34
+ 49.3370 54.5210 67.3700 O 0 0 0 0 0
35
+ 49.6360 57.0740 66.1250 O 0 0 0 0 0
36
+ 48.8390 58.7300 68.3220 O 0 0 0 0 0
37
+ 46.8030 50.9877 66.1172 H 0 0 0 0 0
38
+ 47.5194 51.1554 64.4489 H 0 0 0 0 0
39
+ 44.5969 50.8023 65.2097 H 0 0 0 0 0
40
+ 45.7281 51.3128 62.3834 H 0 0 0 0 0
41
+ 44.0860 53.0193 64.2718 H 0 0 0 0 0
42
+ 43.4837 53.4183 61.9288 H 0 0 0 0 0
43
+ 45.4901 55.5552 62.7019 H 0 0 0 0 0
44
+ 42.6715 55.8205 61.6082 H 0 0 0 0 0
45
+ 44.0939 55.6442 60.5552 H 0 0 0 0 0
46
+ 41.7793 50.3679 60.4602 H 0 0 0 0 0
47
+ 41.9257 48.7827 61.2581 H 0 0 0 0 0
48
+ 41.4435 50.2135 62.2022 H 0 0 0 0 0
49
+ 42.9134 51.0096 63.4039 H 0 0 0 0 0
50
+ 46.2965 51.9532 67.3767 H 0 0 0 0 0
51
+ 45.9472 48.9275 65.0572 H 0 0 0 0 0
52
+ 45.4617 52.5593 61.0455 H 0 0 0 0 0
53
+ 43.8101 56.3810 64.0560 H 0 0 0 0 0
54
+ 43.5740 57.8612 60.9837 H 0 0 0 0 0
55
+ 48.4212 57.3224 64.4616 H 0 0 0 0 0
56
+ 50.0234 54.7610 64.8602 H 0 0 0 0 0
57
+ 47.0453 55.3146 65.1223 H 0 0 0 0 0
58
+ 47.3489 55.0691 67.5410 H 0 0 0 0 0
59
+ 47.5900 57.2483 66.6415 H 0 0 0 0 0
60
+ 49.7975 56.9454 68.6618 H 0 0 0 0 0
61
+ 48.0506 56.9752 69.0417 H 0 0 0 0 0
62
+ 50.4986 58.1837 64.0767 H 0 0 0 0 0
63
+ 48.7040 54.1071 63.1039 H 0 0 0 0 0
64
+ 49.5280 54.7591 68.2802 H 0 0 0 0 0
65
+ 49.0359 59.0612 69.2013 H 0 0 0 0 0
66
+ 2 1 1 0 0 0
67
+ 1 13 1 0 0 0
68
+ 1 14 2 0 0 0
69
+ 2 3 1 0 0 0
70
+ 2 16 1 0 0 0
71
+ 29 2 1 0 0 0
72
+ 3 4 1 0 0 0
73
+ 4 5 1 0 0 0
74
+ 4 15 1 0 0 0
75
+ 6 5 1 0 0 0
76
+ 5 12 1 0 0 0
77
+ 6 7 1 0 0 0
78
+ 16 6 1 0 0 0
79
+ 7 8 1 0 0 0
80
+ 7 17 1 0 0 0
81
+ 8 9 1 0 0 0
82
+ 8 18 1 0 0 0
83
+ 9 19 1 0 0 0
84
+ 10 11 1 0 0 0
85
+ 12 10 1 0 0 0
86
+ 10 20 2 0 0 0
87
+ 22 21 1 0 0 0
88
+ 21 27 1 0 0 0
89
+ 21 31 1 0 0 0
90
+ 23 22 1 0 0 0
91
+ 22 28 1 0 0 0
92
+ 23 24 1 0 0 0
93
+ 23 29 1 0 0 0
94
+ 24 25 1 0 0 0
95
+ 24 30 1 0 0 0
96
+ 25 26 1 0 0 0
97
+ 25 31 1 0 0 0
98
+ 26 32 1 0 0 0
99
+ 3 33 1 0 0 0
100
+ 3 34 1 0 0 0
101
+ 4 35 1 0 0 0
102
+ 5 36 1 0 0 0
103
+ 6 37 1 0 0 0
104
+ 7 38 1 0 0 0
105
+ 8 39 1 0 0 0
106
+ 9 40 1 0 0 0
107
+ 9 41 1 0 0 0
108
+ 11 42 1 0 0 0
109
+ 11 43 1 0 0 0
110
+ 11 44 1 0 0 0
111
+ 12 45 1 0 0 0
112
+ 13 46 1 0 0 0
113
+ 15 47 1 0 0 0
114
+ 17 48 1 0 0 0
115
+ 18 49 1 0 0 0
116
+ 19 50 1 0 0 0
117
+ 21 51 1 0 0 0
118
+ 22 52 1 0 0 0
119
+ 23 53 1 0 0 0
120
+ 24 54 1 0 0 0
121
+ 25 55 1 0 0 0
122
+ 26 56 1 0 0 0
123
+ 26 57 1 0 0 0
124
+ 27 58 1 0 0 0
125
+ 28 59 1 0 0 0
126
+ 30 60 1 0 0 0
127
+ 32 61 1 0 0 0
128
+ M END
129
+ $$$$
1uxa/1uxa_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1uxa/1uxa_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1ydr/1ydr_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1ydr/1ydr_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2c4g/2c4g_ligand.mol2 ADDED
@@ -0,0 +1,86 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:53 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 2c4g_ligand
7
+ 34 36 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 O1 -19.1710 212.4470 104.5130 O.2 1 514 -0.3969
14
+ 2 C2 -13.8820 214.3400 102.4660 C.2 1 514 0.1030
15
+ 3 N3 -15.2750 213.9600 100.8790 N.pl3 1 514 -0.2432
16
+ 4 N4 -14.1680 214.3270 101.1020 N.2 1 514 -0.2403
17
+ 5 C5 -11.0000 215.1880 104.7670 C.ar 1 514 0.0549
18
+ 6 C6 -9.8100 214.7010 104.1120 C.ar 1 514 -0.0416
19
+ 7 C7 -10.8550 216.1190 105.8580 C.ar 1 514 -0.0416
20
+ 8 C8 -12.2840 214.7680 104.3640 C.2 1 514 0.2278
21
+ 9 C9 -8.5240 215.1310 104.5340 C.ar 1 514 -0.0562
22
+ 10 C10 -9.5650 216.5440 106.2740 C.ar 1 514 -0.0562
23
+ 11 O11 -13.0810 214.4310 105.2350 O.2 1 514 -0.3754
24
+ 12 N12 -12.5930 214.7480 103.0430 N.am 1 514 -0.2371
25
+ 13 C13 -8.3970 216.0490 105.6110 C.ar 1 514 -0.0576
26
+ 14 C14 -15.9330 213.6620 102.0700 C.2 1 514 0.0787
27
+ 15 C15 -15.1430 213.8710 103.0870 C.2 1 514 0.0146
28
+ 16 C16 -15.7080 213.6000 104.4140 C.3 1 514 0.0512
29
+ 17 N17 -17.0700 213.1670 103.9860 N.am 1 514 -0.2574
30
+ 18 C18 -17.2660 213.1820 102.5010 C.3 1 514 0.0895
31
+ 19 C19 -18.0430 212.7970 104.8820 C.2 1 514 0.1781
32
+ 20 C20 -17.7330 212.8240 106.3840 C.3 1 514 0.0261
33
+ 21 H1 -15.6892 213.8743 99.9398 H 1 514 0.2389
34
+ 22 H2 -9.8985 214.0001 103.2898 H 1 514 0.0669
35
+ 23 H3 -11.7359 216.4971 106.3641 H 1 514 0.0669
36
+ 24 H4 -7.6377 214.7582 104.0335 H 1 514 0.0629
37
+ 25 H5 -9.4649 217.2446 107.0951 H 1 514 0.0629
38
+ 26 H6 -11.8797 215.0368 102.4044 H 1 514 0.2192
39
+ 27 H7 -7.4140 216.3750 105.9311 H 1 514 0.0652
40
+ 28 H8 -15.7379 214.5010 105.0443 H 1 514 0.0576
41
+ 29 H9 -15.1652 212.8016 104.9411 H 1 514 0.0576
42
+ 30 H10 -17.4850 212.1782 102.1081 H 1 514 0.0708
43
+ 31 H11 -18.0658 213.8754 102.2019 H 1 514 0.0708
44
+ 32 H12 -16.6954 213.1551 106.5383 H 1 514 0.0467
45
+ 33 H13 -17.8622 211.8153 106.8033 H 1 514 0.0467
46
+ 34 H14 -18.4190 213.5210 106.8875 H 1 514 0.0467
47
+ @<TRIPOS>BOND
48
+ 1 19 1 2
49
+ 2 2 4 2
50
+ 3 2 12 1
51
+ 4 15 2 1
52
+ 5 3 4 1
53
+ 6 14 3 1
54
+ 7 5 6 ar
55
+ 8 5 7 ar
56
+ 9 8 5 1
57
+ 10 6 9 ar
58
+ 11 7 10 ar
59
+ 12 8 11 2
60
+ 13 12 8 am
61
+ 14 9 13 ar
62
+ 15 10 13 ar
63
+ 16 14 15 2
64
+ 17 18 14 1
65
+ 18 16 15 1
66
+ 19 17 16 1
67
+ 20 17 18 1
68
+ 21 17 19 am
69
+ 22 19 20 1
70
+ 23 3 21 1
71
+ 24 6 22 1
72
+ 25 7 23 1
73
+ 26 9 24 1
74
+ 27 10 25 1
75
+ 28 12 26 1
76
+ 29 13 27 1
77
+ 30 16 28 1
78
+ 31 16 29 1
79
+ 32 18 30 1
80
+ 33 18 31 1
81
+ 34 20 32 1
82
+ 35 20 33 1
83
+ 36 20 34 1
84
+ @<TRIPOS>SUBSTRUCTURE
85
+ 1 514 1
86
+
2c4g/2c4g_ligand.sdf ADDED
@@ -0,0 +1,74 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 2c4g_ligand
2
+ -I-interpret-
3
+
4
+ 33 35 0 0 0 0 0 0 0 0999 V2000
5
+ -19.1710 212.4470 104.5130 O 0 0 0 0 0
6
+ -13.8820 214.3400 102.4660 C 0 0 0 0 0
7
+ -15.2750 213.9600 100.8790 N 0 0 0 0 0
8
+ -14.1680 214.3270 101.1020 N 0 0 0 0 0
9
+ -11.0000 215.1880 104.7670 C 0 0 0 0 0
10
+ -9.8100 214.7010 104.1120 C 0 0 0 0 0
11
+ -10.8550 216.1190 105.8580 C 0 0 0 0 0
12
+ -12.2840 214.7680 104.3640 C 0 0 0 0 0
13
+ -8.5240 215.1310 104.5340 C 0 0 0 0 0
14
+ -9.5650 216.5440 106.2740 C 0 0 0 0 0
15
+ -13.0810 214.4310 105.2350 O 0 0 0 0 0
16
+ -12.5930 214.7480 103.0430 N 0 0 0 0 0
17
+ -8.3970 216.0490 105.6110 C 0 0 0 0 0
18
+ -15.9330 213.6620 102.0700 C 0 0 0 0 0
19
+ -15.1430 213.8710 103.0870 C 0 0 0 0 0
20
+ -15.7080 213.6000 104.4140 C 0 0 0 0 0
21
+ -17.0700 213.1670 103.9860 N 0 0 0 0 0
22
+ -17.2660 213.1820 102.5010 C 0 0 0 0 0
23
+ -18.0430 212.7970 104.8820 C 0 0 0 0 0
24
+ -17.7330 212.8240 106.3840 C 0 0 0 0 0
25
+ -9.8990 213.9962 103.2853 H 0 0 0 0 0
26
+ -11.7408 216.4992 106.3669 H 0 0 0 0 0
27
+ -7.6328 214.7561 104.0308 H 0 0 0 0 0
28
+ -9.4644 217.2484 107.0997 H 0 0 0 0 0
29
+ -11.8654 215.0426 102.3917 H 0 0 0 0 0
30
+ -7.4085 216.3768 105.9329 H 0 0 0 0 0
31
+ -15.6833 214.4380 105.1106 H 0 0 0 0 0
32
+ -15.1573 212.8771 105.0158 H 0 0 0 0 0
33
+ -17.5579 212.2218 102.0757 H 0 0 0 0 0
34
+ -18.0979 213.7999 102.1629 H 0 0 0 0 0
35
+ -18.4134 213.5149 106.8818 H 0 0 0 0 0
36
+ -17.8614 211.8240 106.7982 H 0 0 0 0 0
37
+ -16.7047 213.1522 106.5356 H 0 0 0 0 0
38
+ 19 1 2 0 0 0
39
+ 2 4 4 0 0 0
40
+ 2 12 1 0 0 0
41
+ 15 2 4 0 0 0
42
+ 3 4 4 0 0 0
43
+ 14 3 4 0 0 0
44
+ 5 6 4 0 0 0
45
+ 5 7 4 0 0 0
46
+ 8 5 1 0 0 0
47
+ 6 9 4 0 0 0
48
+ 7 10 4 0 0 0
49
+ 8 11 2 0 0 0
50
+ 12 8 1 0 0 0
51
+ 9 13 4 0 0 0
52
+ 10 13 4 0 0 0
53
+ 14 15 4 0 0 0
54
+ 18 14 1 0 0 0
55
+ 16 15 1 0 0 0
56
+ 17 16 1 0 0 0
57
+ 17 18 1 0 0 0
58
+ 17 19 1 0 0 0
59
+ 19 20 1 0 0 0
60
+ 6 21 1 0 0 0
61
+ 7 22 1 0 0 0
62
+ 9 23 1 0 0 0
63
+ 10 24 1 0 0 0
64
+ 12 25 1 0 0 0
65
+ 13 26 1 0 0 0
66
+ 16 27 1 0 0 0
67
+ 16 28 1 0 0 0
68
+ 18 29 1 0 0 0
69
+ 18 30 1 0 0 0
70
+ 20 31 1 0 0 0
71
+ 20 32 1 0 0 0
72
+ 20 33 1 0 0 0
73
+ M END
74
+ $$$$
2c4g/2c4g_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2c4g/2c4g_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff